chem-mrl

View on PyPIReverse Dependencies (0)

0.5.6 chem_mrl-0.5.6-py3-none-any.whl

Wheel Details

Project: chem-mrl
Version: 0.5.6
Filename: chem_mrl-0.5.6-py3-none-any.whl
Download: [link]
Size: 67902
MD5: 63df10a9a5189a67c9f467b71b708889
SHA256: adde6d2da321bd3797041e998ee76f2951bd0cce9c0baeecf38bd98785945a8d
Uploaded: 2025-02-28 10:41:14 +0000

dist-info

METADATA

Metadata-Version: 2.2
Name: chem-mrl
Version: 0.5.6
Summary: SMILES-based Matryoshka Representation Learning Embedding Model
Author-Email: Emmanuel Cortes <manny[at]derifyai.com>
Maintainer-Email: Emmanuel Cortes <manny[at]derifyai.com>
Project-Url: Repository, https://github.com/emapco/chem-mrl
License: Apache 2.0
Requires-Python: >=3.10
Requires-Dist: sentence-transformers (==3.4.1)
Requires-Dist: transformers[torch] (>=4.34.0)
Requires-Dist: optuna (==4.2.0)
Requires-Dist: wandb (==0.19.4)
Requires-Dist: torch (>=2.0.0)
Requires-Dist: scikit-learn (==1.6.1)
Requires-Dist: pandas (>=2.0.0)
Requires-Dist: pandarallel (==1.6.5)
Requires-Dist: numpy (>=1.26.4)
Requires-Dist: hydra-core (==1.3.2)
Requires-Dist: einops (==0.8.0)
Requires-Dist: pytest; extra == "dev"
Requires-Dist: pytest-cov; extra == "dev"
Requires-Dist: pytest-xdist; extra == "dev"
Requires-Dist: ipykernel; extra == "dev"
Requires-Dist: ipywidgets; extra == "dev"
Requires-Dist: build; extra == "dev"
Requires-Dist: ruff; extra == "dev"
Requires-Dist: ninja (==1.11.1.3); extra == "dev"
Requires-Dist: sqlalchemy (==2.0.37); extra == "benchmark"
Requires-Dist: psycopg2-binary (==2.9.9); extra == "benchmark"
Requires-Dist: pgvector (==0.3.6); extra == "benchmark"
Requires-Dist: pyarrow (==19.0.0); extra == "data"
Requires-Dist: safe-mol (==0.1.13); extra == "data"
Requires-Dist: rdkit (==2024.9.4); extra == "data"
Requires-Dist: opencv-python (==4.11.0.86); extra == "data"
Requires-Dist: beautifulsoup4 (==4.12.3); extra == "data"
Requires-Dist: fickling (==0.1.3); extra == "data"
Provides-Extra: dev
Provides-Extra: benchmark
Provides-Extra: data
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 12364 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (75.8.2)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
chem_mrl/__init__.py sha256=FT6LFzx3qgyHwWhtxkebuxSA9Aufv5J600xYyzBbgtI 386
chem_mrl/constants.py sha256=-sH8pjAFr-cC-ylHCNUbXvdDhRHFFcb-70A7Im1PuCQ 4676
chem_mrl/molecular_embedder.py sha256=EoF_R4mEwL9thTIilDa1aGm-L2Djjv8OENwMRdN_Lyk 5340
chem_mrl/molecular_fingerprinter.py sha256=O1lcZFwvMc98rd5kzHaAiy3Tqu3Ukff05KNaomUBYhE 7003
chem_mrl/util.py sha256=ULDArHmFEdqItZ19bHrA0bWAqWPGGXdPEeRDI6bEIkI 2252
chem_mrl/benchmark/DatabaseBenchmark.py sha256=c31BskNQD28Rk0okD9WR1jkW3zlrB5uWz_7EI3CYLM8 8260
chem_mrl/benchmark/__init__.py sha256=rExTCbcpVTiAfkeQf7_iLf0Ro28hIOTOPxCi6hxhm6U 118
chem_mrl/conf/base.yaml sha256=7Du9X2gWQIg2EbYrWXmS7XZsHRWxEhgf3YhfvJUskjU 3279
chem_mrl/conf/chem_mrl_config.yaml sha256=z92VBbLzEvknI03zUoOmlz3QwkfNur7wUVcr8x2uP7A 170
chem_mrl/conf/classifier_config.yaml sha256=cZRs5jG1EeAx66TdZe2LjGlOlUuNAhCe1YrWwZD6SdQ 173
chem_mrl/conf/genmol.yaml sha256=Sj5nns8q_LPUsqEwDkDjk8ITfO2J4HSdbxxNG0hZJDk 2038
chem_mrl/conf/model/chem_2d_mrl.yaml sha256=4OT7PBk3ONsyclWRt2gbOTmyiFxbQOfiUcLKThPqLSQ 966
chem_mrl/conf/model/chem_mrl.yaml sha256=CTMk_JAFhKy6ZQ5uUso5ofTvC3KO-jdkB-AfN8vDNuw 2265
chem_mrl/conf/model/classifier.yaml sha256=YB1kH6VUsnKzX-QPrRLOtDGFLOuXaQmZSGEvFy9EM7w 648
chem_mrl/conf/model/dice_loss_classifier.yaml sha256=9WkcZ4CNQzDFVPweTL9Or0hor3kgLCOZNi8EzGIXVn8 214
chem_mrl/datasets/PandasDataFrameDataset.py sha256=o21njKQLfDZ-o02ip1isvCcEHunHLkJkQQncRnqDHIQ 2475
chem_mrl/datasets/__init__.py sha256=aQtiBBg7enI9Nbu6OwiPiKRfoVVu5oyLjJNPUBfG6Vg 140
chem_mrl/evaluation/EmbeddingSimilarityEvaluator.py sha256=QcCVMd9cLmTGHA4elzxmFQnRreNbNLAh34O9mGFHUAQ 8983
chem_mrl/evaluation/LabelAccuracyEvaluator.py sha256=MlJn_yFzXyHTwzdTZdWV62byk3RoIxKv8-yMV8dw0vE 2652
chem_mrl/evaluation/__init__.py sha256=eozxGYyHTAlsqIseDEUF25SK3vYLEhZ0PO0qoF49hKs 256
chem_mrl/evaluation/utils.py sha256=RYMuulrBxRbh3hoS4Nn3-7-TrljjT1mHsNCI6fEKdoQ 632
chem_mrl/losses/AdaptiveLayerLoss.py sha256=_EDVqpkjfwSSNZj_Hn_kDuQ8ErKvqfpYvdDBSr2K6ow 10642
chem_mrl/losses/ClassifierLoss.py sha256=ov14hm0T9gFiR9lL6ACS1HeibmIu-yZxIEt5_QPM4LA 10443
chem_mrl/losses/Matryoshka2dLoss.py sha256=ALetAjwyeHFH9nrUb2zvT6bdolSRcqft-A7mq2mT9sw 5572
chem_mrl/losses/MatryoshkaLoss.py sha256=GutQ4Lzk5N3ZZrBnt1kdW6uTOvh63QRrYAKdWcI6_pQ 6587
chem_mrl/losses/TanimotoLoss.py sha256=y9SxbVvWRdo0SpXs2BEWRHrU6U8Zc-j4ODzKj7guJuo 5721
chem_mrl/losses/__init__.py sha256=47q3JqPZUwMwEMQE2mbZt0cR_DtlL6FSGCX6fDCwnxQ 407
chem_mrl/models/LatentAttentionLayer.py sha256=-K2RzQKJDy7MnoPtT_X4ktzvTmXwQ7HqfwTSZKSLrXY 4996
chem_mrl/models/__init__.py sha256=6Nrdinhj_sYKGPSywHURmr4V70j3JhKITMK1ZRftgZo 134
chem_mrl/schemas/BaseConfig.py sha256=SG3MK5Vv84aWRo0vEgJ410yvMJqs3pVqbWSHqnfWWgM 10331
chem_mrl/schemas/ChemMRLConfig.py sha256=4mkci0x3b4Jjs5Ke0uOJ_3SxoXFSLkm2XIgjC9Dib_Q 5808
chem_mrl/schemas/ClassifierConfig.py sha256=qd6YR2AveFii39fAdwlUZSPmCon-aV_PBMe9NonVCTo 2578
chem_mrl/schemas/Enums.py sha256=dwYh8LeUCwG18_-44-yD6-tUmmXxcgDwvVCZV_0Wtj4 1935
chem_mrl/schemas/LatentAttentionConfig.py sha256=lNKaOjgbMpJip-9H19kPE-3raw_m9vNO0aguRO0_Ilg 1474
chem_mrl/schemas/__init__.py sha256=Xen6qs05m-oZbj-3qXqyoQmX_n3YXH_jYmPW_DByIFc 1009
chem_mrl/tokenizers/__init__.py sha256=KQJbiLipdb2bNYtkBUtXzClIAhqvbo1pt3hCG1OsY18 260
chem_mrl/tokenizers/QuerySmilesTokenizerFast/QuerySmilesTokenizerFast.py sha256=19myCVITtxKOQm_UcovnCY-Nm38p34otyMIUPkBn9WY 1071
chem_mrl/tokenizers/QuerySmilesTokenizerFast/merges.txt sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
chem_mrl/tokenizers/QuerySmilesTokenizerFast/vocab.json sha256=FEIA3euCHRFc3jyuOz0WXx4sg0mnUMNKe-1ae43kYVw 6992
chem_mrl/tokenizers/SmilesTokenizerFast/SmilesTokenizerFast.py sha256=Ho5X8hFC5zCWLfWQt45-Ufk55ahtmMaP_uhqLgkDhsQ 706
chem_mrl/tokenizers/SmilesTokenizerFast/merges.txt sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
chem_mrl/tokenizers/SmilesTokenizerFast/vocab.json sha256=iE16YsC2O8k5rVwnHiS_wRFpixoNg4lOBxpoHnCZzwA 7960
chem_mrl/trainers/BaseTrainer.py sha256=SMK2prnsdOFCWJc67IZAIQ1jlQwdLEy-6hpJq14Sc5M 7058
chem_mrl/trainers/ChemMrlTrainer.py sha256=OfiQy9alls5D0IJZfc-RMANoFF3efDpJAJ77trfeGTY 14812
chem_mrl/trainers/ClassifierTrainer.py sha256=gA0EreJuzdvfQHr75swTeJzL_je8TAxJrjwe2jzgqDE 11586
chem_mrl/trainers/TrainerExecutor.py sha256=_rL4U2PQWIyOA48oulTW-ZEw7MvhQ6lctioythfYLWM 5260
chem_mrl/trainers/__init__.py sha256=BPp1YdjdYBlkvGFKVLAEFrGCQfD-wcM91Ex-aDqyQaI 388
chem_mrl-0.5.6.dist-info/LICENSE sha256=3tpi1Gx0oTdlBd2S8--BGw0VyXBqKBPaLO0BEmtC6X8 11319
chem_mrl-0.5.6.dist-info/METADATA sha256=qimxMVFmjwEN4ZotuJrp7qn8fnqS4oYxBXpKM6JqgkU 13993
chem_mrl-0.5.6.dist-info/WHEEL sha256=jB7zZ3N9hIM9adW7qlTAyycLYW9npaWKLRzaoVcLKcM 91
chem_mrl-0.5.6.dist-info/top_level.txt sha256=LuFTJ5aYgr1WBb9xkWXBjN9XrvqwOXyRqm5ZUdBoOAY 9
chem_mrl-0.5.6.dist-info/RECORD

top_level.txt

chem_mrl