librdkit1 201909.1-4ubuntu1 (s390x binary) in ubuntu groovy
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.
.
This package contains the shared libraries.
Details
- Package version:
- 201909.1-4ubuntu1
- Status:
- Superseded
- Component:
- universe
- Priority:
- Optional
Downloadable files
- librdkit1_201909.1-4ubuntu1_s390x.deb (2.6 MiB)
Package relationships
- Depends on:
- libboost-iostreams1.71.0
- libboost-python1.71.0
- libboost-python1.71.0-py38
- libboost-regex1.71.0-icu66
- libboost-serialization1.71.0
- libc6 (>= 2.29)
- libcoordgen1 (>= 1.4.0)
- libgcc-s1 (>= 3.0)
- libmaeparser1 (>= 1.2.3)
- libpython3.8 (>= 3.8.2)
- libstdc++6 (>= 9)