deb_control_files:
- control
- md5sums
- postinst
- prerm
deb_fields:
Architecture: amd64
Depends: fonts-freefont-ttf, rdkit-data, python3 (<< 3.13), python3 (>= 3.12~),
python3-numpy (>= 1:1.25.0), python3-numpy-abi9, python3:any, libboost-python1.83.0
(>= 1.83.0), libboost-python1.83.0-py312, libboost-serialization1.83.0 (>= 1.83.0),
libc6 (>= 2.34), libcairo2 (>= 1.4.10), libcoordgen3 (>= 3.0.2), libgcc-s1 (>=
3.0), libpython3.12t64 (>= 3.12.1), librdkit1t64 (>= 202309.3), libstdc++6 (>=
14)
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.
Homepage: http://www.rdkit.org
Installed-Size: '31121'
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Package: python3-rdkit
Priority: optional
Section: python
Source: rdkit
Suggests: rdkit-doc
Version: 202309.3-7
srcpkg_name: rdkit
srcpkg_version: 202309.3-7