librdkit1t64

Collection of cheminformatics and machine-learning software (shared libraries)

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.

This package contains the shared libraries.

Upload more screenshots

Please help extend the collection of screenshots. Just make a screenshot and upload it here. You don't need to register or anything.

Hint: upload an image here from your clipboard with Ctrl-V

Homepage

Install this software package

If the package is available for the distribution you are currently using on your computer then install the software by clicking on…