Raw Package Information

Package: librdkit-dev
Source: rdkit
Version: 202209.3-1.pgdg22.04+1
Architecture: amd64
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 2178
Depends: librdkit1 (= 202209.3-1.pgdg22.04+1)
Homepage: http://www.rdkit.org
Priority: optional
Section: libdevel
Filename: pool/main/r/rdkit/librdkit-dev_202209.3-1.pgdg22.04+1_amd64.deb
Size: 384768
SHA256: 7b365a09f5402144739de11c0f96e6b15655886bdf9ba2a4f76fe723e8926e3b
SHA1: 3309eaf3155bfa30e55ed9b8da80471ae5fc326b
MD5sum: b4c7ca54c34a17d96db6ac9c50d010c2
Description: Collection of cheminformatics and machine-learning software (development files)
 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 header files.