Key | Value |
---|---|
FileSize | 3112456 |
MD5 | 033892D54A3907D4C717343B22506A35 |
PackageDescription | Collection of cheminformatics and machine-learning software RDKit is a Python/C++ based cheminformatics and machine-learning software environment. Features Include: . * Chemical reaction handling and transforms * Substructure searching with SMARTS * Canonical SMILES * Molecule-molecule alignment * Large number of molecular descriptors, including topological, compositional, EState, SlogP/SMR, VSA and Feature-map vectors * Fragmentation using RECAP rules * 2D coordinate generation and depiction, including constrained depiction * 3D coordinate generation using geometry embedding * UFF and MMFF94 forcefields * Chirality support, including calculation of (R/S) stereochemistry codes * 2D pharmacophore searching * Fingerprinting, including Daylight-like, atom pairs, topological torsions, Morgan algorithm and MACCS keys * Calculation of shape similarity * Multi-molecule maximum common substructure * Machine-learning via clustering and information theory algorithms * Gasteiger-Marsili partial charge calculation . File formats RDKit supports include MDL Mol, PDB, SDF, TDT, SMILES and RDKit binary format. |
PackageMaintainer | Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com> |
PackageName | python3-rdkit |
PackageSection | python |
PackageVersion | 201909.1-2ubuntu5 |
SHA-1 | 3A90747B2F8CEF6E6A9F456FFA359B5F5BEB67C6 |
SHA-256 | 09724E618E8168166D644290C4A8ACBE835689BDBADC7BE662518347AF7A57BC |
hashlookup:children-total | 424 |
hashlookup:trust | 50 |
The searched file hash includes 424 children files known and seen by metalookup. A sample is included below:
Key | Value |
---|---|
FileName | ./usr/lib/python3/dist-packages/rdkit/sping/PS/fontinfo.py |
FileSize | 334 |
MD5 | 28353D1AA0C65691C66EF8359CCEC4F5 |
SHA-1 | 00D04D3E74EBA245B17A8D93A075F45260F10B8C |
SHA-256 | AE60FE5692DD983EA421F85C3B549D08C47359838470B01B8A2A5F65B862BC43 |
SSDEEP | 6:SyDbrnUmKlyNSSPlFK4mLEK4hPlKg2VK4IMK4Y3ILzWnyCJ/xP+pnysRnx8XKlih:PKl4/FK4ZK4eVK41K4Y3ILSnyCvP+png |
TLSH | T18CE04F700468270A855738609B8D74C1CE8AC1C3A054369A65DA9343286A6B11F31E7A |
Key | Value |
---|---|
FileName | ./usr/lib/python3/dist-packages/rdkit/Chem/EnumerateHeterocycles.py |
FileSize | 12069 |
MD5 | 94A4EFA0E0E1BC3E32DE4DB798CC31F5 |
SHA-1 | 020C62B9B7322575103102012D0AE07441ECD9E3 |
SHA-256 | 9F026A51C569F928690CB59C6FB741121A847A2CED1B8AEF9FB920EAF8640F1E |
SSDEEP | 192:QepTlMel4kNinPPvZulIpyvkZpI4Ic8ossobcXL7PKcE7Ag8xfNS3uBKe0/xl:QepTljL8XvaIcG5FQbUDN/Keez |
TLSH | T13342414434096AD35A95D0A40ADFB980EF5B24FD3B24472CB40CC99D0FAFAFD626B4E5 |
Key | Value |
---|---|
FileName | ./usr/lib/python3/dist-packages/rdkit/Chem/Draw/IPythonConsole.py |
FileSize | 9892 |
MD5 | BDE8D964187F9F907753E59D9300CA95 |
SHA-1 | 0232287037C13E8EA5C2A23F2F5E3878EB74F896 |
SHA-256 | 71E545C7EAF65FAB0623D3821EDA9B3C6B67E4700CB71300A3941B43B435B7B9 |
SSDEEP | 192:QJH/Sk+RxNkctngIpXyq9uw2mg3txjPD9bY6bY0seioM9skeuJIMs+iL3Zh:QJH/4xCcFjcSux5xjrseioMOkekIMOph |
TLSH | T1BE12435EEB7A7724D102A59446B6F192032E5DD4052A07787ABF733A3F01BB9C4B3B48 |
Key | Value |
---|---|
FileName | ./usr/lib/python3/dist-packages/rdkit/sping/PIL/pilfonts/symbol-18.pil |
FileSize | 5143 |
MD5 | 121501B40E3E81470020CA6627C1D4BA |
SHA-1 | 0376F44189FF9695BD61EB985B811F02E24035EE |
SHA-256 | CA5A248449D1FC61CBC86FAAC37A4C1B614832E0AE43A6CC5AA68305ACBF64D0 |
SSDEEP | 48:4U2qllffXtbUsMXTWuAlRw8KoUaLLp90suDVWsgOcfcNVSgQs8np2rZHYDVRAXx1:4UDfP4F9Ep9vEWsg9kIgQhiYDV6n |
TLSH | T19CB10327B3D0A348C83142B929FBC73A7B91F9C8D6DC1A1B34D0B92C94CD5557A48EAC |
Key | Value |
---|---|
FileName | ./usr/lib/python3/dist-packages/rdkit/sping/PIL/pilfonts/courier-bold-12.pbm |
FileSize | 1370 |
MD5 | CF490A2B3480059124C849A1E7BAEBBE |
SHA-1 | 03A60D72B270CF5F39CFE18F283BBF8F4E2BA5C0 |
SHA-256 | 9B17A754E4FE1678AF62BC8E1983794A8C378F801A4481D205DF5290EAE831AC |
SSDEEP | 24:LeH3aSPw2u1SyR/fwPuqC5OnexUh9EZ9bt2XTMRDeNOqDEMKiBcmkDur08I/MRdS:Leqgw2u1Sy5nN5OnZETt2jMozDcykCYz |
TLSH | T17A21D83B61714E6DD694698EDD2F120CB43A40A22566488BFD5FC3363D3453352355AA |
Key | Value |
---|---|
CRC32 | F419C859 |
FileName | ./usr/lib/python3/dist-packages/rdkit/utils/12h.gif |
FileSize | 2770 |
MD5 | B93FDCE1973782F73D868A525830B19B |
OpSystemCode | 362 |
ProductCode | 919 |
RDS:package_id | 181949 |
SHA-1 | 03AD0A09C82C356D03D68FF0FCB807641F6C78B1 |
SHA-256 | B28EF635844D23FDC67D20078DAE5C251CB654B32CAF5D7686763E914252ADAD |
SSDEEP | 48:NzFsFJtSJFWH6fJG0unUxTq2mVLwk1wpLqBUXQRdi5KfAx:7sFinWaGnUQBLFmTQLi5KfAx |
SpecialCode | |
TLSH | T13F51E7516A368E01C4C22AB9886B0F29C771F73090019B8F5592EA797EB63F4D62A120 |
db | nsrl_legacy |
insert-timestamp | 1679410765.759915 |
nsrl-sha256 | rds241-sha256.zip |
source | RDS.db |
tar:gname | users |
tar:uname | robind |
Key | Value |
---|---|
FileName | ./usr/lib/python3/dist-packages/rdkit/ML/KNN/KNNRegressionModel.py |
FileSize | 1998 |
MD5 | 5EDA8DE31BDCF592A40C45F708498B16 |
SHA-1 | 03D17AE9F0E71F3824946174ECA532E330114C40 |
SHA-256 | EC0889C96AD5223AB230A3313D521A787BE57CE405A09EF055E6F3DAC7AFC847 |
SSDEEP | 48:t8FKvMjaFKvlDAbIMg8By9pr2dWZAziu4B1Ml8x/mqDh4P:t8FKvMjaFKvlDAbIMg8By9prc8Az0zO1 |
TLSH | T1824101359355A421F763A4BF28CA859A43E9D817C29A5E3874FC875C7F0240372B0FD5 |
Key | Value |
---|---|
FileName | ./usr/lib/python3/dist-packages/rdkit/VLib/Node.py |
FileSize | 4826 |
MD5 | 491840F8BFF2A9CBAB887B9DDCF8830A |
SHA-1 | 04B4064111F81CD9F0DE9900D36EF2855DEEF2F5 |
SHA-256 | EB44AAC6A90086985CD61DFAB8D99D72649B6F78AC89EEC202C7A858A8E57165 |
SSDEEP | 96:ydhwoJE4OJ+GN08isNOSs8KUsNsvSjPbpoElf:yH5Wvhvm1f |
TLSH | T178A14515ADD2FFF4AA1BCAF6106FD041F2179067A289087C765E767B8F5252006EF0AC |
Key | Value |
---|---|
FileName | ./usr/lib/python3/dist-packages/rdkit/sping/PIL/pilfonts/courier-bold-24.pil |
FileSize | 5143 |
MD5 | FE9878E1BD46D0E3F71F9E90E35F755F |
SHA-1 | 0584491578C031003CBACAEAD8CC89827C55AB98 |
SHA-256 | 777B7C7634EF10D397B4D846E5000B2046056404DA70F5CC24295BBEA0A4220D |
SSDEEP | 48:DeVvRGxR9Zys9liEnmA/Kd95HOxsKIshdOdLwtPoRICbLkB9F8etmC:DehpAASzRhdCwdCex |
TLSH | T187B19743B7127B6BE8CD4732C4E3D3FA691374ACB1ED2E0BD20ADA08D0A24517C1A759 |
Key | Value |
---|---|
FileName | ./usr/lib/python3/dist-packages/rdkit/sping/PIL/pilfonts/courier-8.pbm |
FileSize | 731 |
MD5 | 3B42F29D35F5D3DB716C376BBB16B127 |
SHA-1 | 05EF97DD685B49B991B465F6E3DC1B23FB313226 |
SHA-256 | F7F2D80D0977F5D234C3E05C7F9FF6FF6FDDDCF7F3AA47B68D6FCB87C02D5A92 |
SSDEEP | 12:6v/7ik/lBT+jYHo6ADAk0+/Bqg6akQu0FZGnnhAX1vKqFVm+TqUpNc2TnOJVro34:BktBTkSpkfYg6zQu0F8nGX1v/F6UHJTq |
TLSH | T15401B5C33D0D1D3C4985B3E611293841AC408F265870C1AD96395F120A1B4C2EEC4600 |