Key | Value |
---|---|
FileSize | 1844144 |
MD5 | 7E1F9B6D60352916F72D4EBE211D90EA |
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 descriptors * Fragmentation using RECAP rules * 2D coordinate generation and depiction * 3D coordinate generation using geometry embedding * UFF forcefield * Calculation of (R/S) stereochemistry codes * Pharmacophore searching * Calculation of shape similarity * Atom pairs and topological torsions fingerprints * Feature maps and feature-maps vectors * Machine-learning algorithms * Gasteiger-Marsili partial charge calculation . File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit binary format. |
PackageMaintainer | Debichem Team <debichem-devel@lists.alioth.debian.org> |
PackageName | python-rdkit |
PackageSection | python |
PackageVersion | 201403-1 |
SHA-1 | 2949B702383977093485E33CCBEAEC3A1FE14253 |
SHA-256 | 8C59850342EF223ADBFE2F7E6E73BBC41B43F5E8B683C337C6E22914810DA48A |
hashlookup:children-total | 406 |
hashlookup:trust | 50 |
The searched file hash includes 406 children files known and seen by metalookup. A sample is included below:
Key | Value |
---|---|
FileName | ./usr/lib/python2.7/dist-packages/rdkit/Chem/Lipinski.py |
FileSize | 3980 |
MD5 | 4A778FD5778014188E76B2127929A38F |
SHA-1 | 0012808A9C732CAFF154B96C56744A498887DC78 |
SHA-256 | 157972EB01A09A500FAF9EFEA4D0008C22222C044E59C68EB1D9DC3F3ED281A6 |
SSDEEP | 96:vrwvhwnKiTTKTDgVFOaOoBe1/eLMlm/7QqsiKT45+v:DQqKeTKHMFOaOB51lYErimS+v |
TLSH | T13C81B41EACF976D11E42C2D16A1EF2D5CB0629A72856C51FB0DFB1082743ED8897ECC8 |
Key | Value |
---|---|
FileName | ./usr/lib/python2.7/dist-packages/rdkit/DataManip/Metric/__init__.py |
FileSize | 340 |
MD5 | CD598215245D9AC5B9DEA682057867F5 |
SHA-1 | 0112C376E96474030087A42F0F876912152FE7F3 |
SHA-256 | 6B7003F8FDF4647D3E583B813902D2D782DFF00E91BEF2E0C94E08D913ADC43D |
SSDEEP | 6:SPbGXhWRMRLjMOJ9DOGQFXW2dLh8vGBHmsBAOhLvBSAv6BsIBbU1ln:hXAqjX9DpQFPms2OhdSAv54U1l |
TLSH | T153E0C04972D92A321BA000910B0EC3ED432054A8CE1B54042C40C4DC3166EF406D24CF |
Key | Value |
---|---|
FileName | ./usr/lib/python2.7/dist-packages/rdkit/utils/fileutils.py |
FileSize | 1081 |
MD5 | 02680E62615874A4C7A3484BED6EB641 |
SHA-1 | 01C2BA089409B03FA6D7BFB1FF042F19EC3A0D07 |
SHA-256 | CBC80888D59C343B7459D5CD478A8FA30C99DB7654B4F6352E0BEFB3CADF82FC |
SSDEEP | 24:9KW7iEPlS3mu/UXvdr3s2oXZMVQrNRWBX6OCI:9Ka8UV8vvrNIoOj |
TLSH | T1A911897B1D9214449DE28136A1EE30C45627D5B73B112DB1F9DEC434AF402B8AAF92EA |
Key | Value |
---|---|
FileName | ./usr/lib/python2.7/dist-packages/rdkit/Chem/ChemUtils/SDFToCSV.py |
FileSize | 3961 |
MD5 | 523E2678BA24B118EE5E4FD826E5EBBA |
SHA-1 | 022C14D17F227DAF681D4C7869185358B83939C8 |
SHA-256 | EF8542B70B1EF553BA167EF9E5865D1862E8E601FEA4BC69962ACF68EE3E243E |
SSDEEP | 96:rdrzmSsp6UH+p639g6ZOx39B3S8gn39B3/8g718xQS60QjhnWfAgPz:rNzmSx++pI9xMx3vSfn3v/f712QSbQjC |
TLSH | T14E814122D8933524E703E87A2E4D940A9B3A59670A075470FCEE535CAF46D7C02F8FB8 |
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/python2.7/dist-packages/rdkit/Chem/SaltRemover.py |
FileSize | 5928 |
MD5 | 82D20E683BF84E3929D4B0130D4E3186 |
SHA-1 | 03B95C8F6DB3F050E4793AA543196252858E5DAD |
SHA-256 | 9A4B0D502856D660FC7BD323B3BD06540F149DDA91E597AC22353DDA601777BE |
SSDEEP | 96:/mwj5rYJCrYJuoax9gE3oq3aBMTW2LwoZvaES987HTFu/38KQafHHaEmblQbZive:/3j5rsCrsdAiE3L3qmWgZvaEiEzu38K9 |
TLSH | T122C181B669DA2F30D7A3A1FBA05FC04A5701441FDA16193CB8EFB2381F5253516F86AC |
Key | Value |
---|---|
FileName | ./usr/lib/python2.7/dist-packages/rdkit/ML/BuildComposite.py |
FileSize | 35998 |
MD5 | B5A3D4E7B66FFD96F81ECCB83F5CBE00 |
SHA-1 | 0433ACD595DA3CB939947CA3D1B8D3EDEACE3BC8 |
SHA-256 | 2752D4978A34C92BCD946173497AFF212F29E794F48527AB5FD8482A8EB32A52 |
SSDEEP | 384:U5dqyaeKlQaucRiP1bSsFMpzF7tazYzAz7mza4Izrmz5ZENFA3AHvmBtHJbKEuQ5:UVTcR+WT6jmv5z |
TLSH | T1E6F28312AE4325EDD752943D2ACDC0830750B763C6422435F8ADD2386F97B3672F5BAA |
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 |