[ Source: rdkit ]
Package: python3-rdkit (202309.3-6 and others)
Links for python3-rdkit
Debian Resources:
Download Source Package rdkit:
Maintainers:
External Resources:
- Homepage [www.rdkit.org]
Similar packages:
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.
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Download python3-rdkit
Architecture | Version | Package Size | Installed Size | Files |
---|---|---|---|---|
alpha (unofficial port) | 202309.3-4 | 4,105.1 kB | 28,954.0 kB | [list of files] |
amd64 | 202309.3-6 | 4,507.0 kB | 31,121.0 kB | [list of files] |
arm64 | 202309.3-6 | 4,235.7 kB | 32,271.0 kB | [list of files] |
armel | 202309.3-6 | 3,651.2 kB | 22,784.0 kB | [list of files] |
armhf | 202309.3-6 | 3,758.2 kB | 20,252.0 kB | [list of files] |
hppa (unofficial port) | 202009.5-2 | 3,843.8 kB | 24,156.0 kB | [list of files] |
i386 | 202309.3-6 | 4,310.4 kB | 25,218.0 kB | [list of files] |
m68k (unofficial port) | 202309.3-6 | 4,027.7 kB | 24,001.0 kB | [list of files] |
mips64el | 202309.3-6 | 3,861.8 kB | 34,494.0 kB | [list of files] |
ppc64 (unofficial port) | 202309.3-6 | 4,318.4 kB | 36,429.0 kB | [list of files] |
ppc64el | 202309.3-6 | 4,362.5 kB | 34,957.0 kB | [list of files] |
riscv64 | 202309.3-6 | 4,460.9 kB | 28,693.0 kB | [list of files] |
s390x | 202309.3-6 | 4,347.8 kB | 30,627.0 kB | [list of files] |
sparc64 (unofficial port) | 202309.3-6 | 3,957.3 kB | 67,971.0 kB | [list of files] |