Package - rdkit-data
Primary informations
Download package: https://apt.postgresql.org/pub/repos/apt/pool/main/r/rdkit/rdkit-data_202503.1-4_all.deb (Size: 12.6MiB)| Property | Value |
|---|---|
| Package | rdkit-data |
| Source | rdkit |
| Version | 202503.1-4 |
| Installed-Size | 59394 |
| Maintainer | Debichem Team |
| Architecture | all |
| Description | Collection of cheminformatics and machine-learning software (data files) |
| Description-md5 | 650c372561c1f5f21f366a51814eaa65 |
| Homepage | http://www.rdkit.org |
| Tag | role::app-data |
| Section | science |
| Priority | optional |
| Filename | pool/main/r/rdkit/rdkit-data_202503.1-4_all.deb |
| Size | 13179164 |
| MD5sum | 43d4037ea218ee1e9a0d43716d6aecad |
| SHA256 | 82641970ca98ba9ef7d38ed01a1ec462de262c9206ec6243edff59990282c987 |
Files in package
- /usr/share/RDKit/Contrib/AtomAtomSimilarity/AtomAtomPathSimilarity.py
- /usr/share/RDKit/Contrib/AtomAtomSimilarity/AtomAtomPathSimilarity.py
- /usr/share/RDKit/Contrib/CMakeLists.txt
- /usr/share/RDKit/Contrib/CMakeLists.txt
- /usr/share/RDKit/Contrib/CalcLigRMSD/CalcLigRMSD.py
- /usr/share/RDKit/Contrib/CalcLigRMSD/CalcLigRMSD.py
- /usr/share/RDKit/Contrib/CalcLigRMSD/Examples_CalcLigRMSD.ipynb
- /usr/share/RDKit/Contrib/CalcLigRMSD/Examples_CalcLigRMSD.ipynb
- /usr/share/RDKit/Contrib/CalcLigRMSD/README.md
- /usr/share/RDKit/Contrib/CalcLigRMSD/README.md
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/1C9_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/1C9_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/1d4i_BEG.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/1d4i_BEG.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/3m11_AKI.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/3m11_AKI.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/3w2c_N15.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/3w2c_N15.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/4i23_1C9.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/4i23_1C9.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/4i24_1C9.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/4i24_1C9.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/4uzh_JVE.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/4uzh_JVE.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/5dpv.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/5dpv.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/5dt0.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/5dt0.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/6c83.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/6c83.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/ACP_crystal_aligned_1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/ACP_crystal_aligned_1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/ACP_crystal_aligned_2.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/ACP_crystal_aligned_2.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/ACP_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/ACP_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/AKI_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/AKI_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/BEG_test.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/BEG_test.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/JVE_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/JVE_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/N15_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/N15_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/SKE_crystal_aligned_1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/SKE_crystal_aligned_1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/SKE_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/SKE_renamed.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/aurka_protein_2c6e.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/aurka_protein_2c6e.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/crystal_aligned.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/crystal_aligned.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_ACP_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_ACP_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_AKI_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_AKI_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_JVE_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_JVE_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_N15_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_N15_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_SKE_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_SKE_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_3w2p_1C9_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/docked_3w2p_1C9_pH74_netcharge1.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/lig_crystal_aligned.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/data/lig_crystal_aligned.pdb
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/1C9.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/1C9.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/5dpv_complex.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/5dpv_complex.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/6c83_complex.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/6c83_complex.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/AKI.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/AKI.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/BEG.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/BEG.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/JVE.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/JVE.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/N15.png
- /usr/share/RDKit/Contrib/CalcLigRMSD/figures/N15.png
- /usr/share/RDKit/Contrib/ChiralPairs/ChiralDescriptors.py
- /usr/share/RDKit/Contrib/ChiralPairs/ChiralDescriptors.py
- /usr/share/RDKit/Contrib/ChiralPairs/README.txt
- /usr/share/RDKit/Contrib/ChiralPairs/README.txt
- /usr/share/RDKit/Contrib/ConformerParser/CMakeLists.txt
- /usr/share/RDKit/Contrib/ConformerParser/CMakeLists.txt
- /usr/share/RDKit/Contrib/ConformerParser/ConformerParser.cpp
- /usr/share/RDKit/Contrib/ConformerParser/ConformerParser.cpp
- /usr/share/RDKit/Contrib/ConformerParser/ConformerParser.h
- /usr/share/RDKit/Contrib/ConformerParser/ConformerParser.h
- /usr/share/RDKit/Contrib/ConformerParser/Wrap/CMakeLists.txt
- /usr/share/RDKit/Contrib/ConformerParser/Wrap/CMakeLists.txt
- /usr/share/RDKit/Contrib/ConformerParser/Wrap/rdConformerParser.cpp
- /usr/share/RDKit/Contrib/ConformerParser/Wrap/rdConformerParser.cpp
- /usr/share/RDKit/Contrib/ConformerParser/Wrap/testConformerParser.py
- /usr/share/RDKit/Contrib/ConformerParser/Wrap/testConformerParser.py
- /usr/share/RDKit/Contrib/ConformerParser/test.cpp
- /usr/share/RDKit/Contrib/ConformerParser/test.cpp
- /usr/share/RDKit/Contrib/Fastcluster/README.md
- /usr/share/RDKit/Contrib/Fastcluster/README.md
- /usr/share/RDKit/Contrib/Fastcluster/cdk2.smi
- /usr/share/RDKit/Contrib/Fastcluster/cdk2.smi
- /usr/share/RDKit/Contrib/Fastcluster/centroid.tsv
- /usr/share/RDKit/Contrib/Fastcluster/centroid.tsv
- /usr/share/RDKit/Contrib/Fastcluster/clustered.tsv
- /usr/share/RDKit/Contrib/Fastcluster/clustered.tsv
- /usr/share/RDKit/Contrib/Fastcluster/clustered_parse.tsv
- /usr/share/RDKit/Contrib/Fastcluster/clustered_parse.tsv
- /usr/share/RDKit/Contrib/Fastcluster/fastcluster.py
- /usr/share/RDKit/Contrib/Fastcluster/fastcluster.py
- /usr/share/RDKit/Contrib/Fastcluster/fp.tsv
- /usr/share/RDKit/Contrib/Fastcluster/fp.tsv
- /usr/share/RDKit/Contrib/Fastcluster/testdata/cdk2.sdf
- /usr/share/RDKit/Contrib/Fastcluster/testdata/cdk2.sdf
- /usr/share/RDKit/Contrib/Fastcluster/testdata/converted.smi
- /usr/share/RDKit/Contrib/Fastcluster/testdata/converted.smi
- /usr/share/RDKit/Contrib/Fastcluster/testdata/sdf2smi.py
- /usr/share/RDKit/Contrib/Fastcluster/testdata/sdf2smi.py
- /usr/share/RDKit/Contrib/FreeWilson/README.md
- /usr/share/RDKit/Contrib/FreeWilson/README.md
- /usr/share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810.smi
- /usr/share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810.smi
- /usr/share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810_act.csv
- /usr/share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810_act.csv
- /usr/share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810_scaffold.mol
- /usr/share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810_scaffold.mol
- /usr/share/RDKit/Contrib/FreeWilson/freewilson.py
- /usr/share/RDKit/Contrib/FreeWilson/freewilson.py
- /usr/share/RDKit/Contrib/FreeWilson/pytest.ini
- /usr/share/RDKit/Contrib/FreeWilson/pytest.ini
- /usr/share/RDKit/Contrib/FreeWilson/requirements.txt
- /usr/share/RDKit/Contrib/FreeWilson/requirements.txt
- /usr/share/RDKit/Contrib/FreeWilson/setup.py
- /usr/share/RDKit/Contrib/FreeWilson/setup.py
- /usr/share/RDKit/Contrib/FreeWilson/test/test_freewilson.py
- /usr/share/RDKit/Contrib/FreeWilson/test/test_freewilson.py
- /usr/share/RDKit/Contrib/Glare/README.txt
- /usr/share/RDKit/Contrib/Glare/README.txt
- /usr/share/RDKit/Contrib/Glare/glare.py
- /usr/share/RDKit/Contrib/Glare/glare.py
- /usr/share/RDKit/Contrib/IFG/README
- /usr/share/RDKit/Contrib/IFG/README
- /usr/share/RDKit/Contrib/IFG/ifg.py
- /usr/share/RDKit/Contrib/IFG/ifg.py
- /usr/share/RDKit/Contrib/LEF/AddLabels.py
- /usr/share/RDKit/Contrib/LEF/AddLabels.py
- /usr/share/RDKit/Contrib/LEF/ClusterFps.py
- /usr/share/RDKit/Contrib/LEF/ClusterFps.py
- /usr/share/RDKit/Contrib/LEF/CreateFps.py
- /usr/share/RDKit/Contrib/LEF/CreateFps.py
- /usr/share/RDKit/Contrib/LEF/DistancePlot.py
- /usr/share/RDKit/Contrib/LEF/DistancePlot.py
- /usr/share/RDKit/Contrib/LEF/DistancePredict.py
- /usr/share/RDKit/Contrib/LEF/DistancePredict.py
- /usr/share/RDKit/Contrib/LEF/README.txt
- /usr/share/RDKit/Contrib/LEF/README.txt
- /usr/share/RDKit/Contrib/M_Kossner/BaseFeatures_DIP2_NoMicrospecies.fdef
- /usr/share/RDKit/Contrib/M_Kossner/BaseFeatures_DIP2_NoMicrospecies.fdef
- /usr/share/RDKit/Contrib/M_Kossner/Frames.py
- /usr/share/RDKit/Contrib/M_Kossner/Frames.py
- /usr/share/RDKit/Contrib/M_Kossner/README
- /usr/share/RDKit/Contrib/M_Kossner/README
- /usr/share/RDKit/Contrib/MolVS/molvs_cli.py
- /usr/share/RDKit/Contrib/MolVS/molvs_cli.py
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/FilterSet_NIBR2019_wPubChemExamples.html
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/FilterSet_NIBR2019_wPubChemExamples.html
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/README.md
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- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/SubstructureFilter_HitTriaging_wPubChemExamples.csv
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/SubstructureFilter_HitTriaging_wPubChemExamples.csv
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/assignSubstructureFilters.py
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/assignSubstructureFilters.py
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/examples/chembl24_structs_randomtestSample_100.csv
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/examples/chembl24_structs_randomtestSample_100.csv
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/examples/chembl24_structs_randomtestSample_100_out.csv
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/examples/chembl24_structs_randomtestSample_100_out.csv
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/filterExamples.png
- /usr/share/RDKit/Contrib/NIBRSubstructureFilters/filterExamples.png
- /usr/share/RDKit/Contrib/NP_Score/README
- /usr/share/RDKit/Contrib/NP_Score/README
- /usr/share/RDKit/Contrib/NP_Score/npscorer.py
- /usr/share/RDKit/Contrib/NP_Score/npscorer.py
- /usr/share/RDKit/Contrib/NP_Score/publicnp.model.gz
- /usr/share/RDKit/Contrib/NP_Score/publicnp.model.gz
- /usr/share/RDKit/Contrib/PBF/Makefile
- /usr/share/RDKit/Contrib/PBF/Makefile
- /usr/share/RDKit/Contrib/PBF/PBFRDKit.cpp
- /usr/share/RDKit/Contrib/PBF/PBFRDKit.cpp
- /usr/share/RDKit/Contrib/PBF/PBFRDKit.h
- /usr/share/RDKit/Contrib/PBF/PBFRDKit.h
- /usr/share/RDKit/Contrib/PBF/README
- /usr/share/RDKit/Contrib/PBF/README
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- /usr/share/RDKit/Contrib/PBF/pbf.py
- /usr/share/RDKit/Contrib/PBF/pbf.py
- /usr/share/RDKit/Contrib/PBF/testData/egfr.out
- /usr/share/RDKit/Contrib/PBF/testData/egfr.out
- /usr/share/RDKit/Contrib/PBF/testData/egfr.sdf
- /usr/share/RDKit/Contrib/PBF/testData/egfr.sdf
- /usr/share/RDKit/Contrib/RxnRoleAssignment/README.txt
- /usr/share/RDKit/Contrib/RxnRoleAssignment/README.txt
- /usr/share/RDKit/Contrib/RxnRoleAssignment/__init__.py
- /usr/share/RDKit/Contrib/RxnRoleAssignment/__init__.py
- /usr/share/RDKit/Contrib/RxnRoleAssignment/identifyReactants.py
- /usr/share/RDKit/Contrib/RxnRoleAssignment/identifyReactants.py
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- /usr/share/RDKit/Contrib/SA_Score/README
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