Raw Package Information
Package: python3-rdkit
Source: rdkit
Version: 202209.3-1.pgdg22.04+1
Architecture: amd64
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 31851
Depends: fonts-freefont-ttf, rdkit-data, python3 (<< 3.11), python3 (>= 3.10~), python3-numpy (>= 1:1.20.0), python3-numpy-abi9, python3:any, libboost-python1.74.0 (>= 1.74.0), libboost-serialization1.74.0 (>= 1.74.0), libc6 (>= 2.34), libcairo2 (>= 1.4.10), libcoordgen3 (>= 3.0.0), libgcc-s1 (>= 3.0), libmaeparser1 (>= 1.2.4), libpython3.10 (>= 3.10.0), librdkit1 (>= 202209.3), libstdc++6 (>= 11)
Suggests: rdkit-doc
Provides: python3.10-rdkit
Homepage: http://www.rdkit.org
Priority: optional
Section: python
Filename: pool/main/r/rdkit/python3-rdkit_202209.3-1.pgdg22.04+1_amd64.deb
Size: 4303364
SHA256: 0097a2edf688c2b8d8d3bb877eb79f545d9516893446dc6c5bc8df544331d0c8
SHA1: fc5c9506f1f5e96c8104ef037d12c65469c537e4
MD5sum: af2bede5369328e5e2936901e2fdc4ca
Description: Collection of cheminformatics and machine-learning software
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.
Python-Version: 3.10