Parents (Total: 22)

The searched file hash is included in 22 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	3769640
MD5	807A0AE8B46A1ECB357C41BEE59F4702
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 algorithm 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	python3-rdkit
PackageSection	python
PackageVersion	202009.5-2
SHA-1	026239E52F418C5E2DBE9604CB1AD84F892688C8
SHA-256	BC190F870F283779EF0E24BFB3F73A0C6951B8EB3E214C66B2A54829AE139BCE

Key	Value
FileSize	3370016
MD5	F3121ABC694BACDC6480ADFA0F6C00A2
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 algorithm 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	python3-rdkit
PackageSection	python
PackageVersion	202009.5-2
SHA-1	072A32CCE39FEC94BACF86EE80769EE106CB95EF
SHA-256	A6E01E71516A0E62A88BAC0ED09BA5DE3176292C6ECCA6CD89EA5283828D3EDA

Key	Value
FileSize	3340280
MD5	9767B7B0B4F853ABE37F8A731166AF42
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 algorithm 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	python3-rdkit
PackageSection	python
PackageVersion	202009.4-1
SHA-1	109E05AE6738982B797B011B557D084D09549EB2
SHA-256	D86870C03FECE877F406A8126A5821B68405DDC5FBC6F1DF057148409E16C998

Key	Value
FileSize	3704432
MD5	0C35E6AB35F950752C8B874F84F335B1
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 algorithm 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	python3-rdkit
PackageSection	python
PackageVersion	202009.4-1
SHA-1	279B12F899847534BE5C086483F0C8EA981E612E
SHA-256	8F495A6913B8228D5BF432EEBDA997E80A0B9C603CF77D060EF353B91EA99C74

Key	Value
FileSize	3112456
MD5	033892D54A3907D4C717343B22506A35
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 algorithm 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	python3-rdkit
PackageSection	python
PackageVersion	201909.1-2ubuntu5
SHA-1	3A90747B2F8CEF6E6A9F456FFA359B5F5BEB67C6
SHA-256	09724E618E8168166D644290C4A8ACBE835689BDBADC7BE662518347AF7A57BC

Key	Value
FileSize	3744148
MD5	32CF94202E52A280B30749463F0F9AB7
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 algorithm 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	python3-rdkit
PackageSection	python
PackageVersion	202009.4-1
SHA-1	3CEFD094195BB4BF739B327551E155C05B85E5F6
SHA-256	C925B03DC18E9E79A97BD46B44240C7B543B3D961FDE44D2351F7ECC9A842282

Key	Value
FileSize	3821064
MD5	A4DA70ABA3C6130DB0864CFD734EDB32
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 algorithm 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	python3-rdkit
PackageSection	python
PackageVersion	202009.4-1
SHA-1	4FA177A54C98DFADBD328B235B571532EDD611E4
SHA-256	6CB8C355B710E0154B39E6AAF0B98894576E8B8AB2923C2931EC879BE71D3394

Key	Value
FileSize	3279356
MD5	79947E43589963C10FBDF49C8AE51247
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 algorithm 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	python3-rdkit
PackageSection	python
PackageVersion	202009.4-1
SHA-1	59276D424C2463DA5124E0511F7DA154684406D5
SHA-256	D9F52BF0FE7CD78C1BDA10798F0564276D7CFCAD484C2CE5D113A9B14483C40D

Key	Value
FileSize	3472704
MD5	2E73F08BABF06E5B945466358446F8F9
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 algorithm 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	python3-rdkit
PackageSection	python
PackageVersion	202009.5-2
SHA-1	60A8EC70AF15B0D380F9CABF0162C7125078E059
SHA-256	7800D1E4A43C6C5F8B7E671EDF9B2A59FF8F46B763FFCFE0F94F5311C2F45526

Key	Value
FileSize	3245500
MD5	259787145D5CB3628F7F922B4832C6B0
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 algorithm 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	python3-rdkit
PackageSection	python
PackageVersion	202009.4-1
SHA-1	763D44F06A73AA00BC82273EEF8B7888DC0EA69C
SHA-256	1F8474AB87D51DD80D1F3D8EE7E8D4229A927ED75DAD76BF826B95D3896CBE76