Key | Value |
---|---|
FileSize | 3371876 |
MD5 | D0918ED1E48F5743752EF5ED2A2E5497 |
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 | 201603.5+dfsg-1ubuntu1 |
SHA-1 | 5AC2BE0014E36C9522CD94D6583CA42036FF3ABE |
SHA-256 | DFECA2C05A81A0AB5965DF1083AD9FA7FA156A16A1508DE0A4EDB5B71B3981D3 |
hashlookup:children-total | 1246 |
hashlookup:trust | 50 |
The searched file hash includes 1246 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.FeatMaps.FeatMapUtils.MergeMetric-class.html |
FileSize | 8091 |
MD5 | 591F5AA3254A0995515D683645935439 |
SHA-1 | 00911F8FA8B6A2B705D074F2CD093E2F9C9546B0 |
SHA-256 | 849D43B3C14AA488031E772DACF50D5FC36DC3671A30C03FC28CB36F84F5C9BE |
SSDEEP | 96:tsfxRxHhdFd3hdS3dq/hdf3d2CQoNJ/EaX4bajzPfmdUhofbIZ1IwTdBzQbnSqoo:twxDHDX/3Nbe1O1X/Xx8HDX/3S8rwM9 |
TLSH | T19FF12400DAE0776B885790EAE3A05FDB9ED6446BC7410814F8BD63361FC9F44542787D |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/rdkit.ML.Data.Quantize-module.html |
FileSize | 26160 |
MD5 | B3B93FFAA1D7B37548CFB1A6EC030497 |
SHA-1 | 00A5C32E941867B8B97DF51089EE60E2776A2606 |
SHA-256 | 2C09F2E6D39113A9C3FDD17765DE315CD708A92112566C7408C9CDA623D7AD07 |
SSDEEP | 384:tPxRo+xAzisYZo/giQZo/giXZo/giT8L9:Rxy+xAzyiI5iIqiI28x |
TLSH | T1FDC24240D9E033BB487690D7C3851FE71EE880ABCBC62494B9BDB2350F9AE557617839 |
Key | Value |
---|---|
FileName | ./usr/share/doc/rdkit/html/api/rdkit.ML.Neural.ActFuncs.ActFunc-class.html |
FileSize | 7132 |
MD5 | A7E744DE0DEBF67C2176E3A0DFD49093 |
SHA-1 | 012A17BDF91DFB3F7AC781CE8B033682ED8FBB46 |
SHA-256 | F8C667FB35F917EFDAAF5ECD982B4C1A81FCA82C5E34F447DC606D0BD52393DD |
SSDEEP | 96:tGxRxHhdFd3hdS3dq/hdf3d2CQoNJjQWSmpPfAUhot6FIwTdBzQbH9SCMJvMX+SQ:tGxDHDX/3NhA1eap/x8HDX/3S8rwM9 |
TLSH | T176E150009AE0636A846B90DFE3B05FCB9EE284ABC7020454F96DA7761FC9F49452787D |
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/rdkit.DataStructs.HierarchyVis-pysrc.html |
FileSize | 55859 |
MD5 | AF4C9835FA222774406EEEF135FB5DB1 |
SHA-1 | 01659F5C13A04AEB8369422EF9929138B7A0F99E |
SHA-256 | 32F5BBD5486CA28BBBE22008923DA531FE9B8A0116CE0F10F193153842D5B411 |
SSDEEP | 384:t6xXZmQ0W6Y7l+F/r/h+ut8+GjP+lIBuptZHwdxNRX687VLbpjlKxeAFUwZIaHYK:8x/7oFj/l8ljQNyDa8V8x |
TLSH | T1B24365905EC8EA3F03875ADCC6193F1476CE84DAC6580A29FEE9A3535347EBBB841534 |
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/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.Chem.Pharm2D.SigFactory.SigFactory-class.html |
FileSize | 26416 |
MD5 | 4B88B13241B3BE4C1B20D648495C8DDF |
SHA-1 | 0263A809B6A3D09D57ECF73A987B5D274083AB7F |
SHA-256 | F2C12811981E7AE651E51FC9DC7C4F8C77725674FF7B56E8FED8D915BCECB839 |
SSDEEP | 192:toxDHDX/3Nl+1RWaH/xpBBBTBhsJU70B1BCYIRx/sxtYZUiR+8WR7mQ6SehHDX/L:tox6/b/3jtZUpiFUKWRSQ6y8L9 |
TLSH | T1E2C22040E9F5727B8C2694DAC3911FD76EE6805BCB812854B8BDA2350F8DF857A1383D |