Parents (Total: 11)

The searched file hash is included in 11 parent files which include package known and seen by metalookup. A sample is included below:

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	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	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
SHA-256	843A24EB26AB2062933B2D403B6801B703FE563FD48BC58264D4A64C4FC443EF

Key	Value
FileSize	3285796
MD5	EC515F96EE7FE52A10DAB1F0D56C6FCF
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	AD59123850EE3720D77C8775FF763C623991322A
SHA-256	8AAAEC6D193FEC611FBF41B8B96EE5856DF17283B89D51D42587800A536591F1

Key	Value
FileSize	3239018
MD5	7BBD69DEF9FE154A8AD9DD0AFA66D694
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	D1D1D5CF24FD2ACC1FC141B3BD150BCFBD714FE3
SHA-256	6B519F20246E9DC960DED8844715CE8D6C22CB7EB30B45A144FC3C975BACB1FE

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	3407012
MD5	4C015FBBD6038FB6B77363E70039B974
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	B577F0E9059F73625561F21279DABF096248CD01
SHA-256	5A9F71D50800BB849317F88DF5CA829FBA519546FE48B3653C30ABF5459D33E3

Key	Value
FileSize	3082282
MD5	6FF819452411C355BB47508675F2C497
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	FFED36E5E9A56A2FAE9FDCFCB3A8E015683747C6
SHA-256	4C875CC9B616D5C5F03DDD09E50D5FD8D4E62676A370A4E1546E86DBD0D8ED3E

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	3435682
MD5	A625632900F9AE7627A6A93614071CD5
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	DE6E19421EB9A29A2FD8E21CFBEE65025B73CB1C
SHA-256	874D88E003A727843B81852EB6E225657649284F0F4B22554A8B1A6DA36E23C6