rdkit-data 201309-1 (armhf binary) in ubuntu utopic
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 descriptors
* Fragmentation using RECAP rules
* 2D coordinate generation and depiction
* 3D coordinate generation using geometry embedding
* UFF forcefield
* Calculation of (R/S) stereochemistry codes
* Pharmacophore searching
* Calculation of shape similarity
* Atom pairs and topological torsions fingerprints
* Feature maps and feature-maps vectors
* Machine-learning algorithms
* Gasteiger-Marsili partial charge calculation
.
File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit binary
format.
.
This package contains data files.
Details
- Package version:
- 201309-1
- Status:
- Superseded
- Component:
- universe
- Priority:
- Optional
Downloadable files
- rdkit-data_201309-1_all.deb (4.3 MiB)