python-rdkit 201603.5-2 (arm64 binary) in ubuntu zesty
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 alogrithm 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.
Details
- Package version:
- 201603.5-2
- Status:
- Obsolete
- Component:
- universe
- Priority:
- Optional
Downloadable files
- python-rdkit_201603.5-2_arm64.deb (3.1 MiB)
Package relationships
- Depends on:
- fonts-freefont-ttf
- libboost-python1.62.0
- libboost-system1.62.0
- libboost-thread1.62.0
- libc6 (>= 2.17)
- libgcc1 (>= 1:3.0)
- libpython2.7 (>= 2.7)
- librdkit1
- libstdc++6 (>= 5.2)
- python (<< 2.8)
- python (>= 2.7~)
- python (<< 2.8)
- python (>= 2.7.5-5~)
- python-numpy (>= 1:1.10.0~b1)
- python-numpy-abi9
- rdkit-data
- Provides:
- python2.7-rdkit
- Suggests: