rdkit-data (202503.6-3)

Details

Core information at a glance

Distribution
debian
Origin
debian-sid
Repository
https://deb.debian.org/debian
Codename
sid
Component
main
Source
rdkit
Architecture
s390x
Section
science
Priority
optional
Maintainer
Debichem Team <[email protected]>

Size & integrity

Byte sizes and integrity verification

Installed size
59.3 kB
Size expected
13.2 MB
Size actual
13.2 MB
Size match

Dependencies

Required package dependencies

  • None

Suggested packages

Recommended additional packages

  • None

Description

Collection of cheminformatics and machine-learning software (data files)

Homepage Download .deb

Tags

Package classification tags

role::app-data

Checksums

Hash values and integrity verification status

TypeActualMatch
MD5e74136bf…de1a6e90
SHA-1d252f741…f2684352
SHA-25669ac4876…f82d7128
SHA-512c20ab2d2…3e8023dd

Contents

Files and directories included

.
usr
usr/share
usr/share/RDKit
usr/share/RDKit/Contrib
usr/share/RDKit/Contrib/AtomAtomSimilarity
usr/share/RDKit/Contrib/AtomAtomSimilarity/AtomAtomPathSimilarity.py
usr/share/RDKit/Contrib/CMakeLists.txt
usr/share/RDKit/Contrib/CalcLigRMSD
usr/share/RDKit/Contrib/CalcLigRMSD/CalcLigRMSD.py
usr/share/RDKit/Contrib/CalcLigRMSD/Examples_CalcLigRMSD.ipynb
usr/share/RDKit/Contrib/CalcLigRMSD/README.md
usr/share/RDKit/Contrib/CalcLigRMSD/data
usr/share/RDKit/Contrib/CalcLigRMSD/data/1C9_renamed.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/3w2c_N15.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/4uzh_JVE.pdb
usr/share/RDKit/Contrib/CalcLigRMSD/data/5dpv.pdb
usr/share/RDKit/Contrib/CalcLigRMSD/data/5dt0.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_2.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/BEG_test.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/SKE_crystal_aligned_1.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/crystal_aligned.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_JVE_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_3w2p_1C9_pH74_netcharge1.pdb
usr/share/RDKit/Contrib/CalcLigRMSD/data/lig_crystal_aligned.pdb
usr/share/RDKit/Contrib/CalcLigRMSD/figures
usr/share/RDKit/Contrib/CalcLigRMSD/figures/1C9.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/AKI.png
usr/share/RDKit/Contrib/CalcLigRMSD/figures/BEG.png
usr/share/RDKit/Contrib/CalcLigRMSD/figures/JVE.png
usr/share/RDKit/Contrib/CalcLigRMSD/figures/N15.png
usr/share/RDKit/Contrib/ChiralPairs
usr/share/RDKit/Contrib/ChiralPairs/ChiralDescriptors.py
usr/share/RDKit/Contrib/ChiralPairs/README.txt
usr/share/RDKit/Contrib/ConformerParser
usr/share/RDKit/Contrib/ConformerParser/CMakeLists.txt
usr/share/RDKit/Contrib/ConformerParser/ConformerParser.cpp
usr/share/RDKit/Contrib/ConformerParser/ConformerParser.h
usr/share/RDKit/Contrib/ConformerParser/Wrap
usr/share/RDKit/Contrib/ConformerParser/Wrap/CMakeLists.txt
usr/share/RDKit/Contrib/ConformerParser/Wrap/rdConformerParser.cpp
usr/share/RDKit/Contrib/ConformerParser/Wrap/testConformerParser.py
usr/share/RDKit/Contrib/ConformerParser/test.cpp
usr/share/RDKit/Contrib/Fastcluster
usr/share/RDKit/Contrib/Fastcluster/README.md
usr/share/RDKit/Contrib/Fastcluster/cdk2.smi
usr/share/RDKit/Contrib/Fastcluster/centroid.tsv
usr/share/RDKit/Contrib/Fastcluster/clustered.tsv
usr/share/RDKit/Contrib/Fastcluster/clustered_parse.tsv
usr/share/RDKit/Contrib/Fastcluster/fastcluster.py
usr/share/RDKit/Contrib/Fastcluster/fp.tsv
usr/share/RDKit/Contrib/Fastcluster/testdata
usr/share/RDKit/Contrib/Fastcluster/testdata/cdk2.sdf
usr/share/RDKit/Contrib/Fastcluster/testdata/converted.smi
usr/share/RDKit/Contrib/Fastcluster/testdata/sdf2smi.py
usr/share/RDKit/Contrib/FreeWilson
usr/share/RDKit/Contrib/FreeWilson/README.md
usr/share/RDKit/Contrib/FreeWilson/data
usr/share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810.smi
usr/share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810_act.csv
usr/share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810_scaffold.mol
usr/share/RDKit/Contrib/FreeWilson/freewilson.py
usr/share/RDKit/Contrib/FreeWilson/pytest.ini
usr/share/RDKit/Contrib/FreeWilson/requirements.txt
usr/share/RDKit/Contrib/FreeWilson/setup.py
usr/share/RDKit/Contrib/FreeWilson/test
usr/share/RDKit/Contrib/FreeWilson/test/test_freewilson.py
usr/share/RDKit/Contrib/Glare
usr/share/RDKit/Contrib/Glare/README.txt
usr/share/RDKit/Contrib/Glare/glare.py
usr/share/RDKit/Contrib/IFG
usr/share/RDKit/Contrib/IFG/README
usr/share/RDKit/Contrib/IFG/ifg.py
usr/share/RDKit/Contrib/LEF
usr/share/RDKit/Contrib/LEF/AddLabels.py
usr/share/RDKit/Contrib/LEF/ClusterFps.py
usr/share/RDKit/Contrib/LEF/CreateFps.py
usr/share/RDKit/Contrib/LEF/DistancePlot.py
usr/share/RDKit/Contrib/LEF/DistancePredict.py
usr/share/RDKit/Contrib/LEF/README.txt
usr/share/RDKit/Contrib/M_Kossner
usr/share/RDKit/Contrib/M_Kossner/BaseFeatures_DIP2_NoMicrospecies.fdef
usr/share/RDKit/Contrib/M_Kossner/Frames.py
usr/share/RDKit/Contrib/M_Kossner/README
usr/share/RDKit/Contrib/MolVS
usr/share/RDKit/Contrib/MolVS/molvs_cli.py
usr/share/RDKit/Contrib/NIBRSubstructureFilters
usr/share/RDKit/Contrib/NIBRSubstructureFilters/FilterSet_NIBR2019_wPubChemExamples.html
usr/share/RDKit/Contrib/NIBRSubstructureFilters/README.md
usr/share/RDKit/Contrib/NIBRSubstructureFilters/SubstructureFilter_HitTriaging_wPubChemExamples.csv
usr/share/RDKit/Contrib/NIBRSubstructureFilters/assignSubstructureFilters.py
usr/share/RDKit/Contrib/NIBRSubstructureFilters/examples
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/filterExamples.png
usr/share/RDKit/Contrib/NP_Score
usr/share/RDKit/Contrib/NP_Score/README
usr/share/RDKit/Contrib/NP_Score/npscorer.py
usr/share/RDKit/Contrib/NP_Score/publicnp.model.gz
usr/share/RDKit/Contrib/PBF
usr/share/RDKit/Contrib/PBF/Makefile
usr/share/RDKit/Contrib/PBF/PBFRDKit.cpp
usr/share/RDKit/Contrib/PBF/PBFRDKit.h
usr/share/RDKit/Contrib/PBF/README
usr/share/RDKit/Contrib/PBF/demo.cpp
usr/share/RDKit/Contrib/PBF/pbf.py
usr/share/RDKit/Contrib/PBF/testData
usr/share/RDKit/Contrib/PBF/testData/egfr.out
usr/share/RDKit/Contrib/PBF/testData/egfr.sdf
usr/share/RDKit/Contrib/RxnRoleAssignment
usr/share/RDKit/Contrib/RxnRoleAssignment/README.txt
usr/share/RDKit/Contrib/RxnRoleAssignment/__init__.py
usr/share/RDKit/Contrib/RxnRoleAssignment/identifyReactants.py
usr/share/RDKit/Contrib/RxnRoleAssignment/utils.py
usr/share/RDKit/Contrib/SA_Score
usr/share/RDKit/Contrib/SA_Score/README
usr/share/RDKit/Contrib/SA_Score/UnitTestSAScore.py
usr/share/RDKit/Contrib/SA_Score/build_sascore_db.py
usr/share/RDKit/Contrib/SA_Score/data
usr/share/RDKit/Contrib/SA_Score/data/zim.100.txt
usr/share/RDKit/Contrib/SA_Score/fpscores.pkl.gz
usr/share/RDKit/Contrib/SA_Score/sascorer.py
usr/share/RDKit/Contrib/efgs
usr/share/RDKit/Contrib/efgs/README.md
usr/share/RDKit/Contrib/efgs/ch33query.sql
usr/share/RDKit/Contrib/efgs/efgs.py
usr/share/RDKit/Contrib/efgs/try_efgs.py
usr/share/RDKit/Contrib/fraggle
usr/share/RDKit/Contrib/fraggle/atomcontrib.py
usr/share/RDKit/Contrib/fraggle/cxn_tversky.py
usr/share/RDKit/Contrib/fraggle/data
usr/share/RDKit/Contrib/fraggle/data/ChEMBL_11265_actives.smi
usr/share/RDKit/Contrib/fraggle/data/final_fraggle_results.csv
usr/share/RDKit/Contrib/fraggle/data/fragmentation_tversky_out
usr/share/RDKit/Contrib/fraggle/data/query.smi
usr/share/RDKit/Contrib/fraggle/data/query_fragmentation.csv
usr/share/RDKit/Contrib/fraggle/fraggle.py
usr/share/RDKit/Contrib/fraggle/rdkit_tversky.py
usr/share/RDKit/Contrib/fraggle/readme.txt
usr/share/RDKit/Contrib/mmpa
usr/share/RDKit/Contrib/mmpa/README.txt
usr/share/RDKit/Contrib/mmpa/cansmirk.py
usr/share/RDKit/Contrib/mmpa/create_mmp_db.py
usr/share/RDKit/Contrib/mmpa/data
usr/share/RDKit/Contrib/mmpa/data/sample.smi
usr/share/RDKit/Contrib/mmpa/data/sample_cansmirks.txt
usr/share/RDKit/Contrib/mmpa/data/sample_db_input_smi.txt
usr/share/RDKit/Contrib/mmpa/data/sample_db_input_subs.txt
usr/share/RDKit/Contrib/mmpa/data/sample_db_input_subs_smarts.txt
usr/share/RDKit/Contrib/mmpa/data/sample_db_input_trans.txt
usr/share/RDKit/Contrib/mmpa/data/sample_db_input_trans_smarts.txt
usr/share/RDKit/Contrib/mmpa/data/sample_db_search_smi_output.txt
usr/share/RDKit/Contrib/mmpa/data/sample_db_search_subs_output.txt
usr/share/RDKit/Contrib/mmpa/data/sample_db_search_subs_smart_output.txt
usr/share/RDKit/Contrib/mmpa/data/sample_db_search_trans_output.txt
usr/share/RDKit/Contrib/mmpa/data/sample_db_search_trans_smarts_output.txt
usr/share/RDKit/Contrib/mmpa/data/sample_fragmented.txt
usr/share/RDKit/Contrib/mmpa/data/sample_mmps_default.csv
usr/share/RDKit/Contrib/mmpa/data/sample_mmps_maxheavy.csv
usr/share/RDKit/Contrib/mmpa/data/sample_mmps_maxratio.csv
usr/share/RDKit/Contrib/mmpa/data/sample_mmps_sym.csv
usr/share/RDKit/Contrib/mmpa/data/sample_mmps_sym_maxheavy.csv
usr/share/RDKit/Contrib/mmpa/data/sample_mol_trans_output.txt
usr/share/RDKit/Contrib/mmpa/data/sample_smiles_mol_trans.smi
usr/share/RDKit/Contrib/mmpa/data/sample_smirks.txt
usr/share/RDKit/Contrib/mmpa/data/sample_smirks_mol_trans.txt
usr/share/RDKit/Contrib/mmpa/data/sample_transfroms.txt
usr/share/RDKit/Contrib/mmpa/data/simple.smi
usr/share/RDKit/Contrib/mmpa/indexing.py
usr/share/RDKit/Contrib/mmpa/mol_transform.py
usr/share/RDKit/Contrib/mmpa/rfrag.py
usr/share/RDKit/Contrib/mmpa/search_mmp_db.py
usr/share/RDKit/Contrib/mmpa/test_rfrag.py
usr/share/RDKit/Contrib/pzc
usr/share/RDKit/Contrib/pzc/p_con.html
usr/share/RDKit/Contrib/pzc/p_con.py
usr/share/RDKit/Contrib/pzc/readme.md
usr/share/RDKit/Data
usr/share/RDKit/Data/BaseFeatures.fdef
usr/share/RDKit/Data/Crippen.txt
usr/share/RDKit/Data/DTDs
usr/share/RDKit/Data/DTDs/RD_Dataset.dtd
usr/share/RDKit/Data/DTDs/RD_Model.dtd
usr/share/RDKit/Data/DTDs/validate.py
usr/share/RDKit/Data/Fonts
usr/share/RDKit/Data/Fonts/Amadeus.ttf
usr/share/RDKit/Data/Fonts/Telex-Regular.ttf
usr/share/RDKit/Data/Fonts/amadeus_font_license.txt
usr/share/RDKit/Data/Fonts/font_dumper.py
usr/share/RDKit/Data/Fonts/roboto_regular_license.txt
usr/share/RDKit/Data/Fonts/telex_font_license.txt
usr/share/RDKit/Data/FragmentDescriptors.csv
usr/share/RDKit/Data/FunctionalGroups.txt
usr/share/RDKit/Data/Functional_Group_Hierarchy.txt
usr/share/RDKit/Data/NCI
usr/share/RDKit/Data/NCI/first_200.props.sdf
usr/share/RDKit/Data/NCI/first_200.tpsa.csv
usr/share/RDKit/Data/NCI/first_5K.smi
usr/share/RDKit/Data/NCI/first_5k.tpsa.csv
usr/share/RDKit/Data/Pains
usr/share/RDKit/Data/Pains/README.md
usr/share/RDKit/Data/Pains/test_data
usr/share/RDKit/Data/Pains/test_data/run_tests.py
usr/share/RDKit/Data/Pains/test_data/test_set3.txt
usr/share/RDKit/Data/Pains/test_data/wehi_mols.csv
usr/share/RDKit/Data/Pains/wehi_pains.csv
usr/share/RDKit/Data/RDData.sqlt
usr/share/RDKit/Data/RDTests.sqlt
usr/share/RDKit/Data/Salts.txt
usr/share/RDKit/Data/SmartsLib
usr/share/RDKit/Data/SmartsLib/RLewis_smarts.txt
usr/share/RDKit/Data/SmartsLib/patty_rules.txt
usr/share/RDKit/Data/SmartsLib/tests
usr/share/RDKit/Data/SmartsLib/tests/bench2.py
usr/share/RDKit/Data/SmartsLib/tests/fps.1000.counts.pkl.gz
usr/share/RDKit/Data/SmartsLib/tests/mols.1000.pkl.gz
usr/share/RDKit/Data/rddata.sql
usr/share/RDKit/Data/struchk
usr/share/RDKit/Data/struchk/checkfgs.chk
usr/share/RDKit/Data/struchk/checkfgs.opt
usr/share/RDKit/Data/struchk/checkfgs.trn
usr/share/RDKit/Projects
usr/share/RDKit/Projects/.pytest_cache
usr/share/RDKit/Projects/.pytest_cache/.gitignore
usr/share/RDKit/Projects/.pytest_cache/CACHEDIR.TAG
usr/share/RDKit/Projects/.pytest_cache/README.md
usr/share/RDKit/Projects/.pytest_cache/v
usr/share/RDKit/Projects/.pytest_cache/v/cache
usr/share/RDKit/Projects/.pytest_cache/v/cache/nodeids
usr/share/RDKit/Projects/DbCLI
usr/share/RDKit/Projects/DbCLI/CreateDb.py
usr/share/RDKit/Projects/DbCLI/SearchDb.py
usr/share/RDKit/Projects/DbCLI/UnitTestDbCLI.py
usr/share/RDKit/Projects/DbCLI/moe_like.dsc
usr/share/RDKit/Projects/DbCLI/testData
usr/share/RDKit/Projects/DbCLI/testData/README
usr/share/RDKit/Projects/DbCLI/testData/bzr
usr/share/RDKit/Projects/DbCLI/testData/bzr/AtomPairs.sqlt
usr/share/RDKit/Projects/DbCLI/testData/bzr/Compounds.sqlt
usr/share/RDKit/Projects/DbCLI/testData/bzr/Descriptors.sqlt
usr/share/RDKit/Projects/DbCLI/testData/bzr/Fingerprints.sqlt
usr/share/RDKit/Projects/DbCLI/testData/bzr/loadErrors.txt
usr/share/RDKit/Projects/DbCLI/testData/bzr.2.smi
usr/share/RDKit/Projects/DbCLI/testData/bzr.sdf
usr/share/RDKit/Projects/DbCLI/testData/bzr.smi
usr/share/RDKit/Projects/DbCLI/testData/bzr_q1.mol
usr/share/RDKit/Projects/DbCLI/testData/pubchem.200.sdf
usr/share/RDKit/Projects/pytest.ini
usr/share/doc
usr/share/doc/rdkit-data
usr/share/doc/rdkit-data/changelog.Debian.gz
usr/share/doc/rdkit-data/changelog.gz
usr/share/doc/rdkit-data/copyright