| 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 |
| hashlookup:parent-total | 19 |
| hashlookup:trust | 100 |
The searched file hash is included in 19 parent files which include package known and seen by metalookup. A sample is included below:
| Key | Value |
|---|---|
| FileSize | 1862116 |
| MD5 | 9291AD7CB343D256BD6DFDEB55491AF0 |
| 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 | Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com> |
| PackageName | python-rdkit |
| PackageSection | python |
| PackageVersion | 201309-1 |
| SHA-1 | 1851BC5CFD2ABDC4ECD16949FE7769915BEF0910 |
| SHA-256 | C63267BF64F02D395BD1949744CFA9D1C01C09D36D12102EA54EF5C60EBADE32 |
| 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 |
| Key | Value |
|---|---|
| FileSize | 3168172 |
| MD5 | E94B550F021398F81BFC5E7F205FC075 |
| 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 | 30940540678E101A73D6014A22146C152C35F89A |
| SHA-256 | 8DEC5DDE869204FE8821990B2A78F23E12AF19E8CFDC3509FDE4CE663D0C7CD3 |
| 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 |
| Key | Value |
|---|---|
| FileSize | 3265492 |
| MD5 | 16D215E4D84188F14F808FDA30C3BF49 |
| 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 | 5BB6EECC43A34E1F53ED7E9BB2C35CF14CE37D33 |
| SHA-256 | D2641E4AE0024CECFF47C3F5F7FF4353883FA4A8D31D515A9574842A444832BC |
| Key | Value |
|---|---|
| FileSize | 1896762 |
| MD5 | 5121AB1C0EB922ADDC0D75B4A3A83132 |
| 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 | Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com> |
| PackageName | python-rdkit |
| PackageSection | python |
| PackageVersion | 201309-1 |
| SHA-1 | 5D422A3A1315F85B173F658F03BD48FD7C3BFE9A |
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| 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 |
| Key | Value |
|---|---|
| FileSize | 3380024 |
| MD5 | 260688EB61412C3A54C00A2168514774 |
| 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 | 690910D8777BA2F59C6C19D2F98117F118AAAC14 |
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| Key | Value |
|---|---|
| FileSize | 3145442 |
| MD5 | 53AF53EF34E4C37C0CF96D5B4673AA0D |
| 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 | 6C9F9CF68DFDEDB83C7C478100A1B463E39A5325 |
| SHA-256 | 215897EFDCDFFED856A95AA5265D08396E3503AEEC6C26BF271416D897D2D28F |
| Key | Value |
|---|---|
| FileSize | 2023844 |
| MD5 | 0C5E38102DD3EC02E7A390FC54007564 |
| 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 | 8F3B36553B20BB2E2DD29C941AD873302A4606EB |
| SHA-256 | 451F1EAD6A8401FD0D4AA973666F633796E944C0919FCC8E51629056BE9CB9D7 |