python3-rdkit

Collection of cheminformatics and machine-learning software

Description

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.

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