[ buster ]
[ sid ]
[ Bron: rdkit ]
Pakket: python-rdkit (201809.1+dfsg-6)
Verwijzigingen voor python-rdkit
Debian bronnen:
Het bronpakket rdkit downloaden:
Beheerders:
Externe bronnen:
- Homepage [www.rdkit.org]
Vergelijkbare pakketten:
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.
Andere aan python-rdkit gerelateerde pakketten
|
|
|
|
-
- dep: fonts-freefont-ttf
- Freefont Serif, Sans and Mono Truetype fonts
-
- dep: libboost-python1.67.0
- Boost.Python Library
-
- dep: libboost-serialization1.67.0
- serialization library for C++
-
- dep: libc6 (>= 2.17)
- GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb
-
- dep: libgcc1 (>= 1:3.0)
- GCC support bibliotheek
-
- dep: libpython2.7 (>= 2.7)
- Shared Python runtime library (version 2.7)
-
- dep: librdkit1
- Collection of cheminformatics and machine-learning software (shared libraries)
-
- dep: libschroedinger-coordgenlibs1
- 2D coordinate generation for chemical compounds
-
- dep: libschroedinger-maeparser1
- parser for Schrödinger Maestro files
-
- dep: libstdc++6 (>= 6)
- GNU Standard C++ Library v3
-
- dep: python
- interactive high-level object-oriented language (Python2 version)
- dep: python (<< 2.8)
- dep: python (>= 2.7~)
-
- dep: python-numpy (>= 1:1.16.0~rc1)
- Numerical Python adds a fast array facility to the Python language
-
- dep: python-numpy-abi9
- virtueel pakket geboden door python-numpy
-
- dep: rdkit-data
- Collection of cheminformatics and machine-learning software (data files)
-
- sug: rdkit-doc
- Collection of cheminformatics and machine-learning software (documentation)