diff --git a/.gitattributes b/.gitattributes index f4f3945bd7150d3e12988485c42da1f8c29c59f8..0c3e1c48ab5abb3895a5c91a70a7a591546f54d2 100644 --- a/.gitattributes +++ b/.gitattributes @@ -52,3 +52,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text *.jpg filter=lfs diff=lfs merge=lfs -text *.jpeg filter=lfs diff=lfs merge=lfs -text *.webp filter=lfs diff=lfs merge=lfs -text +*.jsonl.gz filter=lfs diff=lfs merge=lfs -text diff --git a/README.md b/README.md index 32897cd3e640101ba184f8c4ccd896981de3804a..e22deea6ccdfa2ca86ffba5f43526c374ea7484a 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,23 @@ --- license: mit +dataset_info: + features: + - name: selfies + dtype: string + - name: smiles + dtype: string + - name: id + dtype: string + splits: + - name: train + num_bytes: 238295712864 + num_examples: 804925861 + - name: validation + num_bytes: 26983481360 + num_examples: 100642661 + - name: test + num_bytes: 29158755632 + num_examples: 101082073 + download_size: 40061255073 + dataset_size: 294437949856 --- diff --git a/zinc20.py b/zinc20.py new file mode 100644 index 0000000000000000000000000000000000000000..265027263ba399e62e4c6059c97ec3fd3f168346 --- /dev/null +++ b/zinc20.py @@ -0,0 +1,228 @@ +# Copyright 2020 The HuggingFace Datasets Authors and the current dataset script contributor. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +"""TODO: File Description""" + +import json +import gzip +import os + +import datasets + +# Using https://www.bibtex.com/c/doi-to-bibtex-converter/ (doi: 10.1093/nar/gkv951) +_CITATION = """\ +@article{Irwin2020, + doi = {10.1021/acs.jcim.0c00675}, + url = {https://doi.org/10.1021/acs.jcim.0c00675}, + year = {2020}, + month = oct, + publisher = {American Chemical Society ({ACS})}, + volume = {60}, + number = {12}, + pages = {6065--6073}, + author = {John J. Irwin and Khanh G. Tang and Jennifer Young and Chinzorig Dandarchuluun and Benjamin R. Wong and Munkhzul Khurelbaatar and Yurii S. Moroz and John Mayfield and Roger A. Sayle}, + title = {{ZINC}20{\textemdash}A Free Ultralarge-Scale Chemical Database for Ligand Discovery}, + journal = {Journal of Chemical Information and Modeling} +} + +""" + +# You can copy an official description +_DESCRIPTION = """\ +This dataset contains ~1B molecules from ZINC20, with their SMILES and SELFIES representations. +""" + +_HOMEPAGE = "https://zinc20.docking.org/" + +_LICENSE = "Open Data Commons Open Database License" + +# this list of files has been preshuffled so we can use the same splits everytime +FILES = [ + "zinc_processed/smiles_all_01_clean.jsonl.gz", + "zinc_processed/smiles_all_57_clean.jsonl.gz", + "zinc_processed/smiles_all_86_clean.jsonl.gz", + "zinc_processed/smiles_all_90_clean.jsonl.gz", + "zinc_processed/smiles_all_66_clean.jsonl.gz", + "zinc_processed/smiles_all_37_clean.jsonl.gz", + "zinc_processed/smiles_all_98_clean.jsonl.gz", + "zinc_processed/smiles_all_24_clean.jsonl.gz", + "zinc_processed/smiles_all_69_clean.jsonl.gz", + "zinc_processed/smiles_all_95_clean.jsonl.gz", + "zinc_processed/smiles_all_42_clean.jsonl.gz", + "zinc_processed/smiles_all_13_clean.jsonl.gz", + "zinc_processed/smiles_all_70_clean.jsonl.gz", + "zinc_processed/smiles_all_58_clean.jsonl.gz", + "zinc_processed/smiles_all_67_clean.jsonl.gz", + "zinc_processed/smiles_all_94_clean.jsonl.gz", + "zinc_processed/smiles_all_54_clean.jsonl.gz", + "zinc_processed/smiles_all_89_clean.jsonl.gz", + "zinc_processed/smiles_all_41_clean.jsonl.gz", + "zinc_processed/smiles_all_15_clean.jsonl.gz", + "zinc_processed/smiles_all_81_clean.jsonl.gz", + "zinc_processed/smiles_all_33_clean.jsonl.gz", + "zinc_processed/smiles_all_25_clean.jsonl.gz", + "zinc_processed/smiles_all_07_clean.jsonl.gz", + "zinc_processed/smiles_all_28_clean.jsonl.gz", + "zinc_processed/smiles_all_20_clean.jsonl.gz", + "zinc_processed/smiles_all_05_clean.jsonl.gz", + "zinc_processed/smiles_all_74_clean.jsonl.gz", + "zinc_processed/smiles_all_84_clean.jsonl.gz", + "zinc_processed/smiles_all_34_clean.jsonl.gz", + "zinc_processed/smiles_all_02_clean.jsonl.gz", + "zinc_processed/smiles_all_43_clean.jsonl.gz", + "zinc_processed/smiles_all_62_clean.jsonl.gz", + "zinc_processed/smiles_all_72_clean.jsonl.gz", + "zinc_processed/smiles_all_16_clean.jsonl.gz", + "zinc_processed/smiles_all_64_clean.jsonl.gz", + "zinc_processed/smiles_all_63_clean.jsonl.gz", + "zinc_processed/smiles_all_59_clean.jsonl.gz", + "zinc_processed/smiles_all_35_clean.jsonl.gz", + "zinc_processed/smiles_all_21_clean.jsonl.gz", + "zinc_processed/smiles_all_04_clean.jsonl.gz", + "zinc_processed/smiles_all_39_clean.jsonl.gz", + "zinc_processed/smiles_all_78_clean.jsonl.gz", + "zinc_processed/smiles_all_96_clean.jsonl.gz", + "zinc_processed/smiles_all_08_clean.jsonl.gz", + "zinc_processed/smiles_all_52_clean.jsonl.gz", + "zinc_processed/smiles_all_09_clean.jsonl.gz", + "zinc_processed/smiles_all_56_clean.jsonl.gz", + "zinc_processed/smiles_all_44_clean.jsonl.gz", + "zinc_processed/smiles_all_77_clean.jsonl.gz", + "zinc_processed/smiles_all_32_clean.jsonl.gz", + "zinc_processed/smiles_all_30_clean.jsonl.gz", + "zinc_processed/smiles_all_40_clean.jsonl.gz", + "zinc_processed/smiles_all_23_clean.jsonl.gz", + "zinc_processed/smiles_all_82_clean.jsonl.gz", + "zinc_processed/smiles_all_53_clean.jsonl.gz", + "zinc_processed/smiles_all_46_clean.jsonl.gz", + "zinc_processed/smiles_all_18_clean.jsonl.gz", + "zinc_processed/smiles_all_60_clean.jsonl.gz", + "zinc_processed/smiles_all_19_clean.jsonl.gz", + "zinc_processed/smiles_all_50_clean.jsonl.gz", + "zinc_processed/smiles_all_31_clean.jsonl.gz", + "zinc_processed/smiles_all_65_clean.jsonl.gz", + "zinc_processed/smiles_all_10_clean.jsonl.gz", + "zinc_processed/smiles_all_55_clean.jsonl.gz", + "zinc_processed/smiles_all_48_clean.jsonl.gz", + "zinc_processed/smiles_all_27_clean.jsonl.gz", + "zinc_processed/smiles_all_17_clean.jsonl.gz", + "zinc_processed/smiles_all_29_clean.jsonl.gz", + "zinc_processed/smiles_all_88_clean.jsonl.gz", + "zinc_processed/smiles_all_99_clean.jsonl.gz", + "zinc_processed/smiles_all_45_clean.jsonl.gz", + "zinc_processed/smiles_all_49_clean.jsonl.gz", + "zinc_processed/smiles_all_92_clean.jsonl.gz", + "zinc_processed/smiles_all_36_clean.jsonl.gz", + "zinc_processed/smiles_all_11_clean.jsonl.gz", + "zinc_processed/smiles_all_85_clean.jsonl.gz", + "zinc_processed/smiles_all_26_clean.jsonl.gz", + "zinc_processed/smiles_all_76_clean.jsonl.gz", + "zinc_processed/smiles_all_83_clean.jsonl.gz", + "zinc_processed/smiles_all_97_clean.jsonl.gz", + "zinc_processed/smiles_all_93_clean.jsonl.gz", + "zinc_processed/smiles_all_87_clean.jsonl.gz", + "zinc_processed/smiles_all_79_clean.jsonl.gz", + "zinc_processed/smiles_all_06_clean.jsonl.gz", + "zinc_processed/smiles_all_12_clean.jsonl.gz", + "zinc_processed/smiles_all_71_clean.jsonl.gz", + "zinc_processed/smiles_all_73_clean.jsonl.gz", + "zinc_processed/smiles_all_68_clean.jsonl.gz", + "zinc_processed/smiles_all_00_clean.jsonl.gz", + "zinc_processed/smiles_all_61_clean.jsonl.gz", + "zinc_processed/smiles_all_14_clean.jsonl.gz", + "zinc_processed/smiles_all_51_clean.jsonl.gz", + "zinc_processed/smiles_all_80_clean.jsonl.gz", + "zinc_processed/smiles_all_47_clean.jsonl.gz", + "zinc_processed/smiles_all_22_clean.jsonl.gz", + "zinc_processed/smiles_all_75_clean.jsonl.gz", + "zinc_processed/smiles_all_38_clean.jsonl.gz", + "zinc_processed/smiles_all_03_clean.jsonl.gz", + "zinc_processed/smiles_all_91_clean.jsonl.gz" +] + +class PubchemSelfies(datasets.GeneratorBasedBuilder): + """A dataset of ZINC20 molecules represented as SELFIES.""" + + VERSION = datasets.Version("1.1.0") + + # You will be able to load one or the other configurations in the following list with + BUILDER_CONFIG = datasets.BuilderConfig( + version=VERSION, description="A dataset of PubChem molecules represented as SELFIES." + ) + + def _info(self): + return datasets.DatasetInfo( + # This is the description that will appear on the datasets page. + description=_DESCRIPTION, + # This defines the different columns of the dataset and their types + features=datasets.Features( + { + "selfies": datasets.Value("string"), + "smiles": datasets.Value("string"), + "id": datasets.Value("string"), + } + ), + # Homepage of the dataset for documentation + homepage=_HOMEPAGE, + # License for the dataset if available + license=_LICENSE, + # Citation for the dataset + citation=_CITATION, + ) + + def _split_generators(self, dl_manager): + downloaded_files = dl_manager.download(FILES) + + train_len = int(len(downloaded_files) * 0.8) + valid_len = int(len(downloaded_files) * 0.1) + + return [ + datasets.SplitGenerator( + name=datasets.Split.TRAIN, + # These kwargs will be passed to _generate_examples + gen_kwargs={ + "subdirs": downloaded_files[:train_len], + "split": "train", + }, + ), + datasets.SplitGenerator( + name=datasets.Split.VALIDATION, + # These kwargs will be passed to _generate_examples + gen_kwargs={ + "subdirs": downloaded_files[train_len : train_len + valid_len], + "split": "valid", + }, + ), + datasets.SplitGenerator( + name=datasets.Split.TEST, + # These kwargs will be passed to _generate_examples + gen_kwargs={ + "subdirs": downloaded_files[-valid_len:], + "split": "test", + }, + ), + ] + + # method parameters are unpacked from `gen_kwargs` as given in `_split_generators` + def _generate_examples(self, subdirs, split): + # The `key` is for legacy reasons (tfds) and is not important in itself, but must be unique for each example. + for filepath in subdirs: + with gzip.open(open(filepath, "rb"), "rt", encoding="utf-8") as f: + for row_idx, row in enumerate(f): + data = json.loads(row) + key = f"{os.path.basename(filepath)}_{row_idx}" + yield key, { + "smiles": data["smiles"], + "selfies": data["selfies"], + "id": data["id"], + } \ No newline at end of file diff --git a/zinc_processed/smiles_all_00_clean.jsonl.gz b/zinc_processed/smiles_all_00_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..07888f812f8c0189500f87ea243cbb42263b4340 --- /dev/null +++ b/zinc_processed/smiles_all_00_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e10e1b5b52bb894171e0f5fb4059ed81908f4612d064461c0f926fccc81a52e3 +size 337613453 diff --git a/zinc_processed/smiles_all_01_clean.jsonl.gz b/zinc_processed/smiles_all_01_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..bed9a879805a7615e23660f4fdc7bd5ee842ea71 --- /dev/null +++ b/zinc_processed/smiles_all_01_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:50a2e20c74a69e8805bb4701528af33a4a17053bf3867c6a6ec225dff649a983 +size 426076805 diff --git a/zinc_processed/smiles_all_02_clean.jsonl.gz b/zinc_processed/smiles_all_02_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..4b4e842b7f061bb63ad9e2dae8771b8738f9352e --- /dev/null +++ b/zinc_processed/smiles_all_02_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4091ed12219787d1f8266d859cd0a6a10d28cc2a99608c758530ff08fab80af1 +size 416514789 diff --git a/zinc_processed/smiles_all_03_clean.jsonl.gz b/zinc_processed/smiles_all_03_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..382d8b0016e74e7a31d737607237c5aa8d463fe4 --- /dev/null +++ b/zinc_processed/smiles_all_03_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b0792e6d2288a23d0bae0c65ec611981fb32d2b66103cf0d7d2514103d27f3a +size 410043499 diff --git a/zinc_processed/smiles_all_04_clean.jsonl.gz b/zinc_processed/smiles_all_04_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..01bf45b6467af9be9d2cd6b386492d1f10953bda --- /dev/null +++ b/zinc_processed/smiles_all_04_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:74ca56a703ce986e9fa22cd1971099bfd176ed4dc7f641b17bc1c3c5717f20df +size 384329212 diff --git a/zinc_processed/smiles_all_05_clean.jsonl.gz b/zinc_processed/smiles_all_05_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..6a212487c898809a1248fa1a84f4a23d740349b4 --- /dev/null +++ b/zinc_processed/smiles_all_05_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c22451aa407e59bab90051d6d5674b51740aa1a9a36a771e06e5c47ab7489b47 +size 445753455 diff --git a/zinc_processed/smiles_all_06_clean.jsonl.gz b/zinc_processed/smiles_all_06_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..c71185b711f441d210e432abe0c5919b81a67cd5 --- /dev/null +++ b/zinc_processed/smiles_all_06_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cf15c16dab86b480f4233090b139a6ef96383a05d38e8fe3c7998d209b4ca86f +size 409892364 diff --git a/zinc_processed/smiles_all_07_clean.jsonl.gz b/zinc_processed/smiles_all_07_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..b6a53970a22784e3bf20e86095db84f4dd052d12 --- /dev/null +++ b/zinc_processed/smiles_all_07_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5d7f6a1d352d8c671a4463fb6b5dc92777e4e9d0b46d5c989a35369d6f7a1ec6 +size 409037628 diff --git a/zinc_processed/smiles_all_08_clean.jsonl.gz b/zinc_processed/smiles_all_08_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..78367ab4f248975cb2ac32b8615e97eab834f30f --- /dev/null +++ b/zinc_processed/smiles_all_08_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3dea0f881861dac5bfc64f287937aae8150fa405710906e6ae393c0edcd38619 +size 451302435 diff --git a/zinc_processed/smiles_all_09_clean.jsonl.gz b/zinc_processed/smiles_all_09_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..e4ace3760c3e2d061e2c15753638947c27b78fd2 --- /dev/null +++ b/zinc_processed/smiles_all_09_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c5e4b435716800e1e4b5792ab88ec499046a89b1ffd5d17873b97944505ba1b2 +size 445957400 diff --git a/zinc_processed/smiles_all_10_clean.jsonl.gz b/zinc_processed/smiles_all_10_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..e633af408a27ca15510a096ce8bf005ef185937f --- /dev/null +++ b/zinc_processed/smiles_all_10_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:97dea9d4347c367bba70656d597ad4b7ef9178e644f28065b6d73b63c763e0cb +size 399694676 diff --git a/zinc_processed/smiles_all_11_clean.jsonl.gz b/zinc_processed/smiles_all_11_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..8011ad1e502574a845f5d52708838f5f97100104 --- /dev/null +++ b/zinc_processed/smiles_all_11_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:05bdba6f9e7b8ff3a0ab3142c3dd900cae9631410aea33df16951b74d18b07d1 +size 423033345 diff --git a/zinc_processed/smiles_all_12_clean.jsonl.gz b/zinc_processed/smiles_all_12_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..f6e1e84325204c81d8eef48b23917ea9d3d5e69c --- /dev/null +++ b/zinc_processed/smiles_all_12_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38e9e0699764f7645f86006f2699ad9e841d9eece531b2c0638440e7b27d0a69 +size 383335607 diff --git a/zinc_processed/smiles_all_13_clean.jsonl.gz b/zinc_processed/smiles_all_13_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..700048fb2c2145b01e2792d8a203d4f6bbb207ea --- /dev/null +++ b/zinc_processed/smiles_all_13_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dd50a323f885f6bf612c9dfa81b028188a98772adaa6f939be87c8354a9ffbb5 +size 408004365 diff --git a/zinc_processed/smiles_all_14_clean.jsonl.gz b/zinc_processed/smiles_all_14_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..3c8ff969ba41519e22333fb2e35c75f91b9b19b7 --- /dev/null +++ b/zinc_processed/smiles_all_14_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:564f5dec633b8d2df221b911f1ebfdb7d52c1bcc93456b9c7d77ba9b49b07aad +size 359481558 diff --git a/zinc_processed/smiles_all_15_clean.jsonl.gz b/zinc_processed/smiles_all_15_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..914ebcb9b4490c45a77f2d62c8b46aaf85f19235 --- /dev/null +++ b/zinc_processed/smiles_all_15_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:12b2aa22a4a7c098edede55b16b385273e15fed84a1444e8fb8dbeca56ff8517 +size 350196685 diff --git a/zinc_processed/smiles_all_16_clean.jsonl.gz b/zinc_processed/smiles_all_16_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..8fde75bc2716bdacf1b6803a0af7e5fd4dc4c593 --- /dev/null +++ b/zinc_processed/smiles_all_16_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27087e3fea880c39b15dc3c8f8a3698b74b4efe3ed5a93f9b47a22e2726d8f6b +size 421435681 diff --git a/zinc_processed/smiles_all_17_clean.jsonl.gz b/zinc_processed/smiles_all_17_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..16128590ca06ea8e5fb4607feb4fc36d822b1c23 --- /dev/null +++ b/zinc_processed/smiles_all_17_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8fb9d34f162c6a7e1035d0b40146a7129fa7198dbe1dbc5a0adc2d923ced0d17 +size 451996546 diff --git a/zinc_processed/smiles_all_18_clean.jsonl.gz b/zinc_processed/smiles_all_18_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..53ee128fd0633a9956ed1ee5b66edad2e0eb15d0 --- /dev/null +++ b/zinc_processed/smiles_all_18_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a16400d2d61e40cf40e4ffd6a62faad3486f9f7b959054de147c43c12cc68f79 +size 423098105 diff --git a/zinc_processed/smiles_all_19_clean.jsonl.gz b/zinc_processed/smiles_all_19_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..4244c741c00568ee1c87bad1d30e3a58230c1653 --- /dev/null +++ b/zinc_processed/smiles_all_19_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e85f3efec83ca774104f45b6c69833cfa4f86f11590df49cb7f8e95d8175eb9a +size 429280156 diff --git a/zinc_processed/smiles_all_20_clean.jsonl.gz b/zinc_processed/smiles_all_20_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..703972df76d2df53ae86129bcbd2fcc948fcb244 --- /dev/null +++ b/zinc_processed/smiles_all_20_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6c7b10899ae3676fca9662f7b1c183f08eb57042fd2535806f17d90daeebbdda +size 349618760 diff --git a/zinc_processed/smiles_all_21_clean.jsonl.gz b/zinc_processed/smiles_all_21_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..6269b2e4bfe472751f17bd14b0012227f3975309 --- /dev/null +++ b/zinc_processed/smiles_all_21_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:05b567afb904b35b74585d252e0b8ab367a0aaaa9b1e72b30d1093cc20d3043f +size 464502770 diff --git a/zinc_processed/smiles_all_22_clean.jsonl.gz b/zinc_processed/smiles_all_22_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..cf8fe90edf93f396d6625fcc3bb8e872c83b6083 --- /dev/null +++ b/zinc_processed/smiles_all_22_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aaee61730038e756bd3a6a3fb7260bb1ab7a465e8f1f3081164e186d332047e0 +size 447496892 diff --git a/zinc_processed/smiles_all_23_clean.jsonl.gz b/zinc_processed/smiles_all_23_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..1fa573fea22b43982b25cd79ab84957e675a1c8c --- /dev/null +++ b/zinc_processed/smiles_all_23_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5c0a2965186648bde61d60065a588807aea5bf6759dd25ccf237d1a35ef987c3 +size 439949073 diff --git a/zinc_processed/smiles_all_24_clean.jsonl.gz b/zinc_processed/smiles_all_24_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..030ee47933f6bca13156b92c1c2bb69b2fc41854 --- /dev/null +++ b/zinc_processed/smiles_all_24_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff338f260ed9d0f57dcf85fa4ab34c71299bcd21f35fbfee4cf55bc437075cbf +size 425113388 diff --git a/zinc_processed/smiles_all_25_clean.jsonl.gz b/zinc_processed/smiles_all_25_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..11e87eca046ad86e6d3faf45eb137e949c4d5f3d --- /dev/null +++ b/zinc_processed/smiles_all_25_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c8ae36b4d2b3749f5cfc30cc31e581177c1ed618e99200066bcf5aa7384b667b +size 437493029 diff --git a/zinc_processed/smiles_all_26_clean.jsonl.gz b/zinc_processed/smiles_all_26_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..a6a48e76ecb9f15a7946768f7476f92e961f5651 --- /dev/null +++ b/zinc_processed/smiles_all_26_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e124a07245d5c9627eb8d0771f2bede5fd4109e8c00a6de42972f666d58cd8ab +size 399789328 diff --git a/zinc_processed/smiles_all_27_clean.jsonl.gz b/zinc_processed/smiles_all_27_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..34dc7fa803ae5bcc7b1d5f414d5afc3d4ee6f3e2 --- /dev/null +++ b/zinc_processed/smiles_all_27_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:50c4ece8879e9f8011817cc5b1e0bba685c56088a1aad900e00f10d9a6ae9ab4 +size 379178942 diff --git a/zinc_processed/smiles_all_28_clean.jsonl.gz b/zinc_processed/smiles_all_28_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..2d8eb51d90b2d304f2a701267600c030d32c76eb --- /dev/null +++ b/zinc_processed/smiles_all_28_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5c7e97b294c3c62830e29c35fa8fea6126a3865a8e9ebad1a73032a74b5a7bf4 +size 455902522 diff --git a/zinc_processed/smiles_all_29_clean.jsonl.gz b/zinc_processed/smiles_all_29_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..5ffd933fe62ff6336e69f54aa434b9dbd27f5ce0 --- /dev/null +++ b/zinc_processed/smiles_all_29_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:23b49f188caa28a305845ad922fafa8af30da795729e2605f4e674b519083839 +size 394742728 diff --git a/zinc_processed/smiles_all_30_clean.jsonl.gz b/zinc_processed/smiles_all_30_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..638370096f5161e2f6f099f1a2e4f0fbd93c9bb0 --- /dev/null +++ b/zinc_processed/smiles_all_30_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a95ea039ad1d43afcce1124d9dec33b6830116acacbd7bc76655713684f1728 +size 371138960 diff --git a/zinc_processed/smiles_all_31_clean.jsonl.gz b/zinc_processed/smiles_all_31_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..2ecee8946bf2d853d438657812d949a7c994718b --- /dev/null +++ b/zinc_processed/smiles_all_31_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3780b220ecbc28add077cea93931dc532c54e90acf87bb0fe0832f0a7be04686 +size 457712777 diff --git a/zinc_processed/smiles_all_32_clean.jsonl.gz b/zinc_processed/smiles_all_32_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..1295522df6b469aeb1aa570cfa4db4ca02ad78cf --- /dev/null +++ b/zinc_processed/smiles_all_32_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d026be114680ca495dba75edf01c9e80f8d0e0e9d26e9a66d31887ea345633c5 +size 437185669 diff --git a/zinc_processed/smiles_all_33_clean.jsonl.gz b/zinc_processed/smiles_all_33_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..0ac3e7a24fa0bffb16a68d6c29e55498732ba583 --- /dev/null +++ b/zinc_processed/smiles_all_33_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1fdee6f42f161bd39cddb3b7818736d95c88b8b5c128ce935a42801a1be5ea0b +size 380504171 diff --git a/zinc_processed/smiles_all_34_clean.jsonl.gz b/zinc_processed/smiles_all_34_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..9f5b54caddeff153d7baa380f58427cdb987790b --- /dev/null +++ b/zinc_processed/smiles_all_34_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:514a9a7be0dbf7c0d2390a9c4a48075b882ebbfab68c4b22e9787fd7762ee1a5 +size 379252628 diff --git a/zinc_processed/smiles_all_35_clean.jsonl.gz b/zinc_processed/smiles_all_35_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..2681ab0a42103d04a8fbf6f1688d4ac7bbc754cf --- /dev/null +++ b/zinc_processed/smiles_all_35_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:49b4140c4d84c52cac51ad20a8a73dbbfe95f9a5f12aaecbaa7000d8db2f2b5c +size 477659626 diff --git a/zinc_processed/smiles_all_36_clean.jsonl.gz b/zinc_processed/smiles_all_36_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..e5c5b2174b6489d632e532299752f7b748dd8fb3 --- /dev/null +++ b/zinc_processed/smiles_all_36_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:815450def8c781de92f9bcc8b6e1b694fa1d3509a12d584c11f0d22a3ee169a6 +size 494157912 diff --git a/zinc_processed/smiles_all_37_clean.jsonl.gz b/zinc_processed/smiles_all_37_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..ee09e96743aa3abe42588d61b3fd696bbf855b4c --- /dev/null +++ b/zinc_processed/smiles_all_37_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7cc5e4703275973d43df17860e8500a5fb08a2f27c552306cf088742c67f2f1e +size 442739085 diff --git a/zinc_processed/smiles_all_38_clean.jsonl.gz b/zinc_processed/smiles_all_38_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..9bc7611fbda9363f5a8e717c13c9d7a79d38ce9f --- /dev/null +++ b/zinc_processed/smiles_all_38_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d744cd0ccbc3d859877fc63d1307aa3039026ea9d5223e908b5c3da2149cc91a +size 395045951 diff --git a/zinc_processed/smiles_all_39_clean.jsonl.gz b/zinc_processed/smiles_all_39_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..e45c38a9e0c08a864448349681437a9d32371a49 --- /dev/null +++ b/zinc_processed/smiles_all_39_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bacc910fbee74e0a2515c7fc4bd4a49aba4a9cb98ccbf7b4efdbf62757b1841b +size 434917183 diff --git a/zinc_processed/smiles_all_40_clean.jsonl.gz b/zinc_processed/smiles_all_40_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..45f08079162bc01649f2b1fad572dfe638c4401a --- /dev/null +++ b/zinc_processed/smiles_all_40_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4766917f8b03dffde9da9f9bebf3cf533408426e40221a7d421b3c39701ffe01 +size 386299437 diff --git a/zinc_processed/smiles_all_41_clean.jsonl.gz b/zinc_processed/smiles_all_41_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..9a1dee131e10557a2640940c6c158887bd42f11d --- /dev/null +++ b/zinc_processed/smiles_all_41_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73cccd3f9f305c10ec2513f8c6a50e01126f4fdd4bfd7c23c64c5410ce8fc70e +size 371812447 diff --git a/zinc_processed/smiles_all_42_clean.jsonl.gz b/zinc_processed/smiles_all_42_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..ab5904998a3de7132af6cd2eb06a5671dcd97edd --- /dev/null +++ b/zinc_processed/smiles_all_42_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:48302de331dd70dde4089f90b97a37c9984ab468150ab5f538cee45134367144 +size 373422996 diff --git a/zinc_processed/smiles_all_43_clean.jsonl.gz b/zinc_processed/smiles_all_43_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..1b9a0f561e7716096d4fd56f2b70f81ff0e4103c --- /dev/null +++ b/zinc_processed/smiles_all_43_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18c6135f52de51dacdb2d025421b1d0c7d0ed16136de157fd112b4c72f334c74 +size 463469742 diff --git a/zinc_processed/smiles_all_44_clean.jsonl.gz b/zinc_processed/smiles_all_44_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..5e3aec6a4b9a736ba85051da8676d5c21e5d63b7 --- /dev/null +++ b/zinc_processed/smiles_all_44_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:070ce69f009af713e31427482607c1a0003069eef05959ad3f7e0e2c18446eb2 +size 408941466 diff --git a/zinc_processed/smiles_all_45_clean.jsonl.gz b/zinc_processed/smiles_all_45_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..586d91d5793d5b78313b7ae32c1a6420abdc79af --- /dev/null +++ b/zinc_processed/smiles_all_45_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f641bdf2231c24c3b15cebfa6e69e8b657c75d22c97b534af06ff689803b4cf +size 411757202 diff --git a/zinc_processed/smiles_all_46_clean.jsonl.gz b/zinc_processed/smiles_all_46_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..bb91178045abed242e23c558dd852e8ea136bf43 --- /dev/null +++ b/zinc_processed/smiles_all_46_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8986e4d682ca1527f89a554d8d63b91ef83b7393bb6542a2ae55815b6d2ea168 +size 449495654 diff --git a/zinc_processed/smiles_all_47_clean.jsonl.gz b/zinc_processed/smiles_all_47_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..6ef5683f7b3cfdd2e1b3758c9460c4f9896a7908 --- /dev/null +++ b/zinc_processed/smiles_all_47_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bb7a1c15a776d99e750b511bbe6b5a69215912befa44710df213328dd1602f42 +size 472627528 diff --git a/zinc_processed/smiles_all_48_clean.jsonl.gz b/zinc_processed/smiles_all_48_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..371740c6a788db22a740f84097f52437755311ec --- /dev/null +++ b/zinc_processed/smiles_all_48_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:78b412a8e94fe20ccfb0acd3d7804ffe6955d30dd7e95f6a7205565b88ca347e +size 457456532 diff --git a/zinc_processed/smiles_all_49_clean.jsonl.gz b/zinc_processed/smiles_all_49_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..8720ae53d24b67d7637f3f4c5f354d10cb21697b --- /dev/null +++ b/zinc_processed/smiles_all_49_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:98b9a7a14e0d45468eba974fb6015929b20490f64960f2065a335dba3c5707d9 +size 451130368 diff --git a/zinc_processed/smiles_all_50_clean.jsonl.gz b/zinc_processed/smiles_all_50_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..50c9307c9e9d31ea4f0911db702fb1ae3dc66b00 --- /dev/null +++ b/zinc_processed/smiles_all_50_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c77ac3a2038170b688073971047fb264d3389fcc95064c61aec4fff62a165905 +size 479609399 diff --git a/zinc_processed/smiles_all_51_clean.jsonl.gz b/zinc_processed/smiles_all_51_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..8b897fdbdc6358118e3a8cae91349f6610bb79b6 --- /dev/null +++ b/zinc_processed/smiles_all_51_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:faf35a32b83648455f97995f7e9226450e3eddd1670a6eda219258e466b60b40 +size 376004714 diff --git a/zinc_processed/smiles_all_52_clean.jsonl.gz b/zinc_processed/smiles_all_52_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..97b68cea1bc4000b7c7e3da14d9e434dc2667d6c --- /dev/null +++ b/zinc_processed/smiles_all_52_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02481bdf661407a9258addce4fc10f46fb7ce8030132732a7a14489d6e20fc15 +size 344759713 diff --git a/zinc_processed/smiles_all_53_clean.jsonl.gz b/zinc_processed/smiles_all_53_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..8caf01b1876e35707ef8a94d3f79a121cf2cbde1 --- /dev/null +++ b/zinc_processed/smiles_all_53_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6b15d839e46f2edaa662dcb26967f5372fba36dfe35e24174a501920398277e +size 356394402 diff --git a/zinc_processed/smiles_all_54_clean.jsonl.gz b/zinc_processed/smiles_all_54_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..3cbb36e61363012426ee45d34c1297df3c9d70e8 --- /dev/null +++ b/zinc_processed/smiles_all_54_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ef698ff64eb867d3b1554c33ae7405e93a5f50c3f2adf5de804ce9bfbaa5ed55 +size 447510072 diff --git a/zinc_processed/smiles_all_55_clean.jsonl.gz b/zinc_processed/smiles_all_55_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..c1e68998bda2ba5af98c19e3cfa72c0235189e73 --- /dev/null +++ b/zinc_processed/smiles_all_55_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:408914a7c9722134392c3f111894d92bfacef73cd8cfb86aca69b82342641378 +size 449520008 diff --git a/zinc_processed/smiles_all_56_clean.jsonl.gz b/zinc_processed/smiles_all_56_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..b92c1f4164c4eced671c033e3e466490cc76aab4 --- /dev/null +++ b/zinc_processed/smiles_all_56_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5102d8bdd072f6a2c022b48a8ecfb11423338c40d88e0f6826567121b58fedb8 +size 496433639 diff --git a/zinc_processed/smiles_all_57_clean.jsonl.gz b/zinc_processed/smiles_all_57_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..ef3847f29aa1d5581e064274685e2f5615ebd1de --- /dev/null +++ b/zinc_processed/smiles_all_57_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7b4dea62e4537a6fe71b676bacf58fad98c54e507b16acedab52d5764d54d3a +size 428116103 diff --git a/zinc_processed/smiles_all_58_clean.jsonl.gz b/zinc_processed/smiles_all_58_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..22ef39ae232b5f420bf9d7478f29f84cae633c01 --- /dev/null +++ b/zinc_processed/smiles_all_58_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:295ee9ab1a1c482c8e407ccbb94cf079520180963eabfb1a2a541519462cbc0d +size 340388846 diff --git a/zinc_processed/smiles_all_59_clean.jsonl.gz b/zinc_processed/smiles_all_59_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..07848025bd210cc7e57246bf77e25aa1ca217bc9 --- /dev/null +++ b/zinc_processed/smiles_all_59_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a057d1aea55a52c4744a462c487b4ccb68df3c2758e4096aaebc60becbfdfcc6 +size 442235883 diff --git a/zinc_processed/smiles_all_60_clean.jsonl.gz b/zinc_processed/smiles_all_60_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..2f9f0beb89b03d024cf2157e4867f6b0b2deca70 --- /dev/null +++ b/zinc_processed/smiles_all_60_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7061422076fbeaeaa236995845696f8c735ac06850c8ab8461142f3f039b616f +size 429659325 diff --git a/zinc_processed/smiles_all_61_clean.jsonl.gz b/zinc_processed/smiles_all_61_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..3b53dc780c7866a8e1a4335fbf45df1a37c585ed --- /dev/null +++ b/zinc_processed/smiles_all_61_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1243cad5c94e3bf5c93427cb750f41e9f5d1254ffdf150519868ab4c7ca838b1 +size 336921639 diff --git a/zinc_processed/smiles_all_62_clean.jsonl.gz b/zinc_processed/smiles_all_62_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..c2c1be6621776172c0531339179701ac9dadc4db --- /dev/null +++ b/zinc_processed/smiles_all_62_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fec208a3ce94db83c771742779c890acc3d535ba6bbcc9a5114b87d893748874 +size 420810042 diff --git a/zinc_processed/smiles_all_63_clean.jsonl.gz b/zinc_processed/smiles_all_63_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..ed4de3386d76920406d2431aab9fd192c94478c4 --- /dev/null +++ b/zinc_processed/smiles_all_63_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8bb611ac211d2a90b087927e2fa4163cccfb796d5d719b65a64e6117f623d768 +size 398360204 diff --git a/zinc_processed/smiles_all_64_clean.jsonl.gz b/zinc_processed/smiles_all_64_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..20071467d5e901e85b88ea84aac42a888adcd88a --- /dev/null +++ b/zinc_processed/smiles_all_64_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:357e72485b90eac8d4bb0b1d92cef388b129b13410fcc5597bc371e2c54f0fc9 +size 433245893 diff --git a/zinc_processed/smiles_all_65_clean.jsonl.gz b/zinc_processed/smiles_all_65_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..3a93a8a23f0d12bede7f443d0dc8fa62e846c7d1 --- /dev/null +++ b/zinc_processed/smiles_all_65_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4ed925aefe09f3dcaff22d7651d6c9fdcc26fb7c6db3b8fd4aa0292598966936 +size 399788294 diff --git a/zinc_processed/smiles_all_66_clean.jsonl.gz b/zinc_processed/smiles_all_66_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..21ba8e884adf188fb87b934c5e719ed984557280 --- /dev/null +++ b/zinc_processed/smiles_all_66_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4220aa0c780fc1fda3fcb035c63337d91e73b2f9cfc811ee551831ee07ff67cd +size 432004055 diff --git a/zinc_processed/smiles_all_67_clean.jsonl.gz b/zinc_processed/smiles_all_67_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..2b4f2d5dae9b6d14c2caa0d67e009f5cc9312193 --- /dev/null +++ b/zinc_processed/smiles_all_67_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ccc93953864c5a7d9f293dc87196790d2bd565e15b5ec18f5cdacaccb63c8b31 +size 398274645 diff --git a/zinc_processed/smiles_all_68_clean.jsonl.gz b/zinc_processed/smiles_all_68_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..73ce972ec85fefb259745b1f42c47ce4ac75b422 --- /dev/null +++ b/zinc_processed/smiles_all_68_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3b72da3e5fede04fc5399f48baa2b28c9d0e7f5b8ffa074afa4d44dcb5da9ea +size 395475142 diff --git a/zinc_processed/smiles_all_69_clean.jsonl.gz b/zinc_processed/smiles_all_69_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..b8a201c004edc156f85b2b334960fbe02872ff66 --- /dev/null +++ b/zinc_processed/smiles_all_69_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2f67ad6e3209b1a5a7b47f75850f44d994bf1ea1500eb9ef5b143d6abd8c4fcc +size 361825106 diff --git a/zinc_processed/smiles_all_70_clean.jsonl.gz b/zinc_processed/smiles_all_70_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..72caff870ae2530bde163211a1a7ac87aab3e481 --- /dev/null +++ b/zinc_processed/smiles_all_70_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d1aa38e6f9d80d16ae480c6647b695d80b848eab21af327777b61b43a5b59a00 +size 401654921 diff --git a/zinc_processed/smiles_all_71_clean.jsonl.gz b/zinc_processed/smiles_all_71_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..77ec2eee383921ce65846b9efadd1f9b760b963b --- /dev/null +++ b/zinc_processed/smiles_all_71_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5d87cc4db3f6b67018e7af38daa0d154d2fcaaf486753405094714cfd4813980 +size 325699386 diff --git a/zinc_processed/smiles_all_72_clean.jsonl.gz b/zinc_processed/smiles_all_72_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..d449479e8c23a02d30cd58366d2d4ff7f4b34b91 --- /dev/null +++ b/zinc_processed/smiles_all_72_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7d2452f3572533283a6c8686e62cc408bfaff7fc11de9c22cde19ae71cd9405 +size 387632990 diff --git a/zinc_processed/smiles_all_73_clean.jsonl.gz b/zinc_processed/smiles_all_73_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..858ace87555d1cec2adc750aa5d8d5106c26ba76 --- /dev/null +++ b/zinc_processed/smiles_all_73_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6a11ae318448f6ada7b7a55fab68abf1fde95902fed0ce3b017eb8c08528921c +size 407610306 diff --git a/zinc_processed/smiles_all_74_clean.jsonl.gz b/zinc_processed/smiles_all_74_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..231020817a9e8e7a62c3dbb7b503ec677723615e --- /dev/null +++ b/zinc_processed/smiles_all_74_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:924afe95d15cda930f7c0732338400759c4789d74600cdce2c3cbdf223fc18a1 +size 391217625 diff --git a/zinc_processed/smiles_all_75_clean.jsonl.gz b/zinc_processed/smiles_all_75_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..f57f1a840f8a89743cb9842c627ea8282b7eb9a8 --- /dev/null +++ b/zinc_processed/smiles_all_75_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3d18daf3dea3bb4a3abad7e193d35bfe50151ae02e13a1523aee5c3b30219ed0 +size 387560952 diff --git a/zinc_processed/smiles_all_76_clean.jsonl.gz b/zinc_processed/smiles_all_76_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..3e46f047941a79d2adce64d0eea438b413e56ac9 --- /dev/null +++ b/zinc_processed/smiles_all_76_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:acc042ba378a2b43d55f9f81a9a1c3b27613b3da6960ccdad7c9c605bfea8599 +size 332077390 diff --git a/zinc_processed/smiles_all_77_clean.jsonl.gz b/zinc_processed/smiles_all_77_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..db848e251fb0d102f15953d90d843eb6f887a3a1 --- /dev/null +++ b/zinc_processed/smiles_all_77_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b8c036f5671d47e747caf88b338ded25f0e50b0cb550b1875ed0fd51988b4754 +size 338242099 diff --git a/zinc_processed/smiles_all_78_clean.jsonl.gz b/zinc_processed/smiles_all_78_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..9b6f6ed7303de6c8cab2f13c39e25f5b2c3aede4 --- /dev/null +++ b/zinc_processed/smiles_all_78_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d083cf3fb2b257c07570bfe2caf2c8fa5a49ca397456892cffbd28b91e6ef262 +size 360508762 diff --git a/zinc_processed/smiles_all_79_clean.jsonl.gz b/zinc_processed/smiles_all_79_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..5e2756241710ff1923fec24eb09066ae243c6501 --- /dev/null +++ b/zinc_processed/smiles_all_79_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4224b5a051be83341cea790b06ca48254aaa40e361405cb29c5bf755672cb538 +size 332826868 diff --git a/zinc_processed/smiles_all_80_clean.jsonl.gz b/zinc_processed/smiles_all_80_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..ee8b8e8236d64dd8525a0b968b684294ce6602b4 --- /dev/null +++ b/zinc_processed/smiles_all_80_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5af6cdacfb3bb226acc07ae5fe6e6201c43eea543498e0b024370c9d86456780 +size 355685816 diff --git a/zinc_processed/smiles_all_81_clean.jsonl.gz b/zinc_processed/smiles_all_81_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..5065358c18948b88b6b77f34273e5b738230069e --- /dev/null +++ b/zinc_processed/smiles_all_81_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7a9eb0cd904162df64e1331a6f33ad1b3a08a43713f0142abb5d6fcfbcd207ba +size 403202260 diff --git a/zinc_processed/smiles_all_82_clean.jsonl.gz b/zinc_processed/smiles_all_82_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..122f20d3fa02cc87325e2e759354c3acc5e5072f --- /dev/null +++ b/zinc_processed/smiles_all_82_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:91548a707193eea41ed4d2e616f4a0ec6191017cc115cd923f27f536aa63d73a +size 362427047 diff --git a/zinc_processed/smiles_all_83_clean.jsonl.gz b/zinc_processed/smiles_all_83_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..77c2c474bf79bbbef458e69d6e08c77886266281 --- /dev/null +++ b/zinc_processed/smiles_all_83_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:09e4a6414b55002130455074c0eae306a732b8b7f9cd99417c31df5e1b2f490c +size 327300101 diff --git a/zinc_processed/smiles_all_84_clean.jsonl.gz b/zinc_processed/smiles_all_84_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..ea7705434ed883ca7706e591c0e762dfb60484a5 --- /dev/null +++ b/zinc_processed/smiles_all_84_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bd91b0a415d66481c5563069b7b2b94ae812415592d0e7a7eee30925c78e10c0 +size 400365587 diff --git a/zinc_processed/smiles_all_85_clean.jsonl.gz b/zinc_processed/smiles_all_85_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..a81bd418c66fa54b9af7d40d6119913d9336c936 --- /dev/null +++ b/zinc_processed/smiles_all_85_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:98feecf79b0d35502cdacb3913d071937b7ae144b7fb4a32d3852194378bdfa4 +size 371531426 diff --git a/zinc_processed/smiles_all_86_clean.jsonl.gz b/zinc_processed/smiles_all_86_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..4d30ed33a42d1d28d4c63deb74640fa79772c434 --- /dev/null +++ b/zinc_processed/smiles_all_86_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f7ef7ccbde7b87307ed530dfeb8a73e9384132b3f942fd309115de1447315b00 +size 326613704 diff --git a/zinc_processed/smiles_all_87_clean.jsonl.gz b/zinc_processed/smiles_all_87_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..3d00884a681c57612089f18c82f7a449b75778dc --- /dev/null +++ b/zinc_processed/smiles_all_87_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c97de01d09e33959fe16e75061e9d70768d22126206146cf95fe6b1a04ce7521 +size 372623871 diff --git a/zinc_processed/smiles_all_88_clean.jsonl.gz b/zinc_processed/smiles_all_88_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..ed5db7cfa1ddc55ee2eb907c8506483dcbf37ee3 --- /dev/null +++ b/zinc_processed/smiles_all_88_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e86f7ab642656aaae94058c74666223b9adcc79e701d406f6a157ed0428e0e3 +size 396337712 diff --git a/zinc_processed/smiles_all_89_clean.jsonl.gz b/zinc_processed/smiles_all_89_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..70944df0e97d3590a2107bcfc9df65547b38db33 --- /dev/null +++ b/zinc_processed/smiles_all_89_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ea5438addbfd3ca488b502fea71b39365a84dca79e0158b765dcd72a0480d84 +size 407653853 diff --git a/zinc_processed/smiles_all_90_clean.jsonl.gz b/zinc_processed/smiles_all_90_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..243273864215f36966d86d3ba9eb727d28c0be22 --- /dev/null +++ b/zinc_processed/smiles_all_90_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d8cd4d17d96b25b312df816df7b2c6586dee3636bc6462602fad09a6405d8db7 +size 378617389 diff --git a/zinc_processed/smiles_all_91_clean.jsonl.gz b/zinc_processed/smiles_all_91_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..c640fd28800e707e7fa6d344edac908bb828c0b4 --- /dev/null +++ b/zinc_processed/smiles_all_91_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5a9f20ff4ca5feb5278eec2b5aff5b7863b564ab6c0cb22c4ac2841c922ee11b +size 343197923 diff --git a/zinc_processed/smiles_all_92_clean.jsonl.gz b/zinc_processed/smiles_all_92_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..ce5dba91c896194ebb4356ce1240493884c6a06a --- /dev/null +++ b/zinc_processed/smiles_all_92_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7785aaaf35ee003621a45bda9ccda93d5dbdfab881875e04c99d82711597500d +size 324613582 diff --git a/zinc_processed/smiles_all_93_clean.jsonl.gz b/zinc_processed/smiles_all_93_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..d574d65c2d7c3a0ebf7589feac7fb8791ad04cbb --- /dev/null +++ b/zinc_processed/smiles_all_93_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0a1e0b879bbd57c7c4d272c324283ef67da4d12eac724de782afc9ea63e1d366 +size 324952643 diff --git a/zinc_processed/smiles_all_94_clean.jsonl.gz b/zinc_processed/smiles_all_94_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..cc403cf2c5f59b69410c1598d9180ee3f1657d14 --- /dev/null +++ b/zinc_processed/smiles_all_94_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a3c6e825fc91cbd9f45862a18580a272548ab4c88018d13cb80a104c22561e31 +size 389578961 diff --git a/zinc_processed/smiles_all_95_clean.jsonl.gz b/zinc_processed/smiles_all_95_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..8d2fc1ba3a01355fe92a88def2d5a7ec023e3eb0 --- /dev/null +++ b/zinc_processed/smiles_all_95_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:72d24af5258331723069a3f0f74e9ede20eb853238fcff343767dbead43d00fd +size 386823271 diff --git a/zinc_processed/smiles_all_96_clean.jsonl.gz b/zinc_processed/smiles_all_96_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..e312e588731f3f9c3d6cb93e4137a2dfe103aeef --- /dev/null +++ b/zinc_processed/smiles_all_96_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f0867381ca3e7649d09fdaf180cac0400285841a8a77409d236af00b4303b482 +size 369757616 diff --git a/zinc_processed/smiles_all_97_clean.jsonl.gz b/zinc_processed/smiles_all_97_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..92b39ab4c03e81abee6ecbdbf34ed6993e809399 --- /dev/null +++ b/zinc_processed/smiles_all_97_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6179f25bfacf13f9894c78433a443d7b251598968d5b096638c956d4201ebdd0 +size 397739000 diff --git a/zinc_processed/smiles_all_98_clean.jsonl.gz b/zinc_processed/smiles_all_98_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..e46538666d12f926030d1f5328eaf0a9ac86677f --- /dev/null +++ b/zinc_processed/smiles_all_98_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b25c40c53225c86b6ccfb428c19fc224b254e29b830e7de6a31d4f9ca7028c71 +size 403239218 diff --git a/zinc_processed/smiles_all_99_clean.jsonl.gz b/zinc_processed/smiles_all_99_clean.jsonl.gz new file mode 100644 index 0000000000000000000000000000000000000000..627b6490bee7df644523a75107e40cb52eeb1ae6 --- /dev/null +++ b/zinc_processed/smiles_all_99_clean.jsonl.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:984467d6c5d29c47e57f0563fb374295fe4a3b7ecf025b05da7cafaf5d97941e +size 290033140