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.