Parents (Total: 3)

The searched file hash is included in 3 parent files which include package known and seen by metalookup. A sample is included below:

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	5445688
MD5	C685A367407880E9993C0A2F0E6E7D9D
PackageDescription	Collection of cheminformatics and machine-learning software (documentation) RDKit is a Python/C++ based cheminformatics and machine-learning software environment. . This package contains the documentation.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	rdkit-doc
PackageSection	doc
PackageVersion	201603.5+dfsg-1ubuntu1
SHA-1	1CA767E4DEB3F13ABF6EB79BC3BAB0AFAE4F66A0
SHA-256	35761085B9C2755F03FEFADA0CA43C2BD635481B4E9444057CBFE7C815EE0AEC