Key | Value |
---|---|
FileSize | 3140254 |
MD5 | A11934D7F5DB13014E385714FBB87CAD |
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 alogrithm 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 | Debichem Team <debichem-devel@lists.alioth.debian.org> |
PackageName | python-rdkit |
PackageSection | python |
PackageVersion | 201603.5-2 |
SHA-1 | 6611C37D877BFAED2CD228B22C5BE7CE8F4510D9 |
SHA-256 | F373E98D8E24CBB5F63804BC3B6D9B7DE2D7BD430FFCA5D781152C34DCA59E4D |
hashlookup:children-total | 1248 |
hashlookup:trust | 50 |
The searched file hash includes 1248 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/share/doc/rdkit/html/api/rdkit.Chem.Pharm2D.SigFactory-pysrc.html |
FileSize | 98172 |
MD5 | A740557CF2EB473DD34BE9EFCC1826BF |
SHA-1 | 004D8CE2AADE43631D14914D8ABF7A509C188555 |
SHA-256 | 1C189274191EE02597E1293044A98CAC3EDC22086FBEFE4920B401BC91BAB21F |
SSDEEP | 384:tvx0iYaCuBExxJ3L07x+XMqBhfAVeLKXblqzQWRgthstGlEeH7l9/O15tfcyPHeJ:Jx8LjzyvPtYtmpMR8x |
TLSH | T169A3C0906DC9FA3F078359D8C5267F2436CEE8CAC5690919ADFDA2630343DBB7946930 |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/rdkit.Chem.Pharm2D.Generate-module.html |
FileSize | 11334 |
MD5 | 6BA7B92E12736DB7FC90BFD94476B333 |
SHA-1 | 008402D410AFE709FC9EAB399C8F8B5C1EDC8995 |
SHA-256 | 4F66E8BD4A6BC0055415F1A391029214D8C1ED381886A74B8854AA5C280B7DDD |
SSDEEP | 192:tFxDHDX/3NlL1bk+F3b5yUBVrGaqUh1AhHDX/3o8rwM9:tFx3Nk+F3bl7J8L9 |
TLSH | T126325400DEE0727B486798E6D2911FEB9EE2849BCB811410F5BDA1360FCEF44662783D |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/toc-rdkit.Chem.Fingerprints.SimilarityScreener-module.html |
FileSize | 1426 |
MD5 | D9D64911BC5286FE7B1F15ABC86DFFD5 |
SHA-1 | 01394E6D8990E05D1D17F95532E54B83D4AA6749 |
SHA-256 | 9F99F38EFE1537D381CAC38A695CB9633EB856733AAFFFAD1EEDAB471310FD3E |
SSDEEP | 24:2d+MKme5bOSJDlsV4NkTCCABUvvjZNaFPMV35Krts1WA4HQfP4j:cKbRxDNQAa/t35Ky1WA4HQoj |
TLSH | T17D211E108C90C67190898BD3E3A2F615C8B380289684E80DF7DE51AFE74AF54CB933DB |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/toc-rdkit.SimDivFilters-module.html |
FileSize | 1124 |
MD5 | DC2AFAD1C2DA29458C29246654D76BF4 |
SHA-1 | 0155E3A585CA94EA92E1EA6ACF79281E0CB59BF3 |
SHA-256 | 5629C5B0722D3263E9C8FE8E27F203694E392A8D51F24B18CE8901B927DF9452 |
SSDEEP | 24:2d+MKme5bNSJDlsV4NkTC/fAHvvjZNaFPMV35Krts1WA4HQfP4j:cKbExDNZfA/t35Ky1WA4HQoj |
TLSH | T145216601DDA0D24784D155E4FBA1F121D4B1D02D87C0C84CF6DE908E3BABB08C8A33E9 |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/toc-rdkit.Chem.EState-module.html |
FileSize | 965 |
MD5 | 8899BE54E65CE7D637648F3C43305D66 |
SHA-1 | 017A39D7EEF02193C5E13546AF9823E3BBF1753A |
SHA-256 | CA257C9DD8179E01B95A00D859A816C4546B7814392E0CF735D998942C9C0A1F |
SSDEEP | 24:2d+MKme5bDSSJDlsV4NkTCXavvjZNaFPMV35Krts1WA4HQfP4j:cKbD1xDNI/t35Ky1WA4HQoj |
TLSH | T1B0112102AC51D245C4D259E1EBA2F122D4A2D12E43C4D84CF6EE805E67DA7488C6B2EA |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/rdkit.Dbase.DbReport.RDImageTransformer-class.html |
FileSize | 10002 |
MD5 | EA5812901A73712FDF1F72ACF12837BF |
SHA-1 | 01BE026C9024E337DE2B2D17F4878BDF4B90D134 |
SHA-256 | EAECA365E0CD7671AE54320552153BC991D69A9F1DEE0A44838AC2471B0364B7 |
SSDEEP | 192:tuxDHDX/3NqI121av3Q/xtYC1hHDX/3o8rwM9:tuxJTAXc8L9 |
TLSH | T1AB225100DAF0736B842690DAD3E05F9B6ED684ABCB421454F9BDA2760FCDF48251393D |
Key | Value |
---|---|
FileName | ./usr/lib/python2.7/dist-packages/rdkit/ML/ScreenComposite.py |
FileSize | 54916 |
MD5 | F3383B5A0C32ABE317686284D27F3ADA |
SHA-1 | 020133D93C3AA1698015C1DBCB16816199AB8256 |
SHA-256 | 68C30A16CC7D14A1B8CDEA174B08E93858329C918EB8E3584E20AA94FD0CCA8C |
SSDEEP | 768:Kpx0AkO1Z6meCYRmRtn3gYhy+7FyZFTOJh:4TGCYRm37FyZFTOJh |
TLSH | T11C33A571FD532A6DE303987D78DAC2472335F91745402431BAED82281F8AA35B7B2AF5 |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/rdkit.ML.AnalyzeComposite-module.html |
FileSize | 9855 |
MD5 | F88BFD3CFD67CCFF1FFE41C8BF92A42D |
SHA-1 | 02363061764A3B659A753F39F8C35116B324A75F |
SHA-256 | 206590278B4F4EF1B127000A19DA04E11C889389F97F835E96EDAEB78256561D |
SSDEEP | 192:tDxDHDX/3Nh11U4umSj+HMLkOyPZrRhHDX/3o8rwM9:tDxxU+HZPNQ8L9 |
TLSH | T18312200096F1327B496A98D6E3E01FEB9EE1809BC7421850F57EA6350FCAF94752353D |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/toc-rdkit.Chem.MolSurf-module.html |
FileSize | 3125 |
MD5 | 999447F9EEAD7125A16288EC998072E8 |
SHA-1 | 027C16B62758F4797246ACA54158511BE32AF135 |
SHA-256 | 463175A1DEE30B844002C54A5A134EF44014EE1992188963F7371A88CE1316F0 |
SSDEEP | 48:cKbRxDNCTPHYaysOJOjxzfdyR7x/lidY/t35Ky1WA4HQoj:tRxRCGYjxStG3H9 |
TLSH | T15751B100CEE49A93818807DCB6B2F62AB9907196E6458C9CF6CD81870B47D9385D36CB |