Binary package “python3-rdkit” in ubuntu oracular
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.
Source package
Published versions
- python3-rdkit 202309.3-3build2 in amd64 (Release)
- python3-rdkit 202309.3-4 in amd64 (Proposed)
- python3-rdkit 202309.3-4 in amd64 (Release)
- python3-rdkit 202309.3-3build2 in arm64 (Release)
- python3-rdkit 202309.3-4 in arm64 (Proposed)
- python3-rdkit 202309.3-4 in arm64 (Release)
- python3-rdkit 202309.3-3build2 in armhf (Release)
- python3-rdkit 202309.3-4 in armhf (Proposed)
- python3-rdkit 202309.3-4 in armhf (Release)
- python3-rdkit 202309.3-3build2 in ppc64el (Release)
- python3-rdkit 202309.3-4 in ppc64el (Proposed)
- python3-rdkit 202309.3-4 in ppc64el (Release)
- python3-rdkit 202309.3-3build2 in riscv64 (Release)
- python3-rdkit 202309.3-4 in riscv64 (Proposed)
- python3-rdkit 202309.3-4 in riscv64 (Release)
- python3-rdkit 202309.3-3build2 in s390x (Release)
- python3-rdkit 202309.3-4 in s390x (Proposed)
- python3-rdkit 202309.3-4 in s390x (Release)