Key | Value |
---|---|
FileSize | 3209362 |
MD5 | 597A2976EF23A0322B6A01C6E0A12C1F |
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 | Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com> |
PackageName | python-rdkit |
PackageSection | python |
PackageVersion | 201503-3 |
SHA-1 | 99F06B377F9CD7EBB67CB8BA5B798A6C1FC8C6FE |
SHA-256 | 6D5508F3429AB83273078049B70959A15A0B5EAF61D0A40D0663F26B7ED82000 |
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.MolCatalog-pysrc.html |
FileSize | 4897 |
MD5 | 116E76242CC9AFB5869D2965A9E62B5E |
SHA-1 | 00164C26B8E47AD85AA4AF0586FBE1D046CC62C6 |
SHA-256 | 20FB3D231916BD8F77F3067A37A9EDE263067C0F426E9C2ACF28CE67FDE25EFF |
SSDEEP | 96:tTxRxHhdFd3hdS3dq/hdf3d2CQoNJ/EKPf3SUhoyF6UKYrXoeAvhHhdFd3hdS3dB:tTxDHDX/3N1i1WVVoe0hHDX/3x8rwM9 |
TLSH | T10DA112006DD4A23E464745D9E2B17EAAAED6C4EFC7454424FCEEB1232B82F9B2507478 |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/rdkit.VLib.NodeLib.SmartsRemover.SmartsRemover-class.html |
FileSize | 14014 |
MD5 | 34979807E31C9696A343B45FE05FE0BF |
SHA-1 | 00C1679670A8A4D65A86A51E80336898B4DF8CCD |
SHA-256 | 59F41DC6BF4D63047463D626E112AD910043AA86C50C244146961CC35D6EAE5E |
SSDEEP | 192:tlxDHDX/3Nld1As9suabwCJM4CZA/xtYlZ1hHDX/3x8rwM9:tlxF9qwUM4sAGZt8L9 |
TLSH | T1C952500096E33BF7516694CBC3E13FEA6ED680A7CA410406B9BE53B64FC9F54691343A |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/toc-everything.html |
FileSize | 181541 |
MD5 | 8624E5AD5213170F9FA3F7CA10BE6DDA |
SHA-1 | 00C19E53834289FFDA200DCDCFCD5084B828B5D4 |
SHA-256 | 8428C74A90132DE1F261AACAC9420CD9B0783BEC0974F842874976D02F68ACCF |
SSDEEP | 1536:igeMwzb00KukY5MLbfLEJJE+eFT6wp2Rm58:igeMwTSfpW |
TLSH | T1CD04BD044FE085A7478C575EB161EF6B2E5121C2B9068C88F7DD91D73B87EA290D3B8B |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/rdkit.Chem.Fraggle.FraggleSim-pysrc.html |
FileSize | 122664 |
MD5 | CB515B33FDB812D551B19AFDD4783FA9 |
SHA-1 | 012303BAB027F9F6870CB7A7E2B879CA758B2413 |
SHA-256 | 4952B4FC36AD2327B359EE2288C99522475AFFF40DFC72DC7955DCE7D4650CD9 |
SSDEEP | 768:Tx6LWzVkyiqeA0thg8hk4hAYmRVlUA18x:ALGheA0trhk4hxmRVly |
TLSH | T19CC3BF906ED5FB3F078355D8C5267E2936CEE4CAC5680A09BEEDA2631343DBB7806534 |
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/rdkit.Chem.Subshape.SubshapeBuilder-module.html |
FileSize | 5917 |
MD5 | B0A9194C8B70870FDC684454E770AF39 |
SHA-1 | 014C7C5814773D700E2FF06DD97FF6C37453B160 |
SHA-256 | AA1B8F7404ED1A94DE41CC088D552B5B27E68324B55D668268B40FBDFF2E3196 |
SSDEEP | 96:tXxRxHhdFd3hdS3dq/hdf3d2CQoNJ/EyExAo9PfJUho4fN5wquBzQbtUorZDQhHo:tXxDHDX/3N8J1mHrOhHDX/3x8rwM9 |
TLSH | T123C104005AE0625A494B95D5E3B06FAB8DD284DB87414418F3BFA5372FCAFC8452B87D |
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/rdkit.VLib.NodeLib.DbMolSupply.DbMolSupplyNode-class.html |
FileSize | 14085 |
MD5 | 865D49BA7DDAA7675A53EFC5640BCA83 |
SHA-1 | 0170D6F3F07FA555B281FC7D1E83EAA4B60046D4 |
SHA-256 | AD40523B413D8410408CECD3D1D155D18D736C88474E00413F06566F2C38E76D |
SSDEEP | 192:t9xDHDX/3NEN1aa6maVRazIokr/xtYDZFndhHDX/3x8rwM9:t9xUngrSB8L9 |
TLSH | T1E9527340D6E1377B662790EAD2E02F9B6ED680ABCB010454B9FD53724F89F84591B43E |
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 |