all options
bullseye  ] [  bookworm  ] [  trixie  ] [  sid  ]
[ Source: rdkit  ]

Package: python3-rdkit (202209.3-1)

Links for python3-rdkit

Screenshot

Debian Resources:

Download Source Package rdkit:

Maintainers:

External Resources:

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.

Other Packages Related to python3-rdkit

  • depends
  • recommends
  • suggests
  • enhances

Download python3-rdkit

Download for all available architectures
Architecture Package Size Installed Size Files
amd64 4,243.4 kB31,521.0 kB [list of files]
arm64 3,990.5 kB32,379.0 kB [list of files]
armel 3,399.1 kB22,354.0 kB [list of files]
armhf 3,788.5 kB27,428.0 kB [list of files]
i386 4,313.5 kB30,796.0 kB [list of files]
mips64el 3,682.1 kB34,967.0 kB [list of files]
mipsel 3,364.4 kB25,773.0 kB [list of files]
ppc64el 4,176.3 kB35,391.0 kB [list of files]
s390x 3,891.4 kB31,140.0 kB [list of files]