640401a
Package: librdkit1t64
Description-md5: f3b5688fc64de582110322df8c0d19da
Description-en: Collection of cheminformatics and machine-learning software (shared libraries)
 RDKit is a Python/C++ based cheminformatics and machine-learning software
 environment.  Features Include:
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  * 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
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 File formats RDKit supports include MDL Mol, PDB, SDF, TDT, SMILES and RDKit
 binary format.
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 This package contains the shared libraries.

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