Paketti: python-rdkit (201603.5+dfsg-1ubuntu1)

Links for python-rdkit

Trisquel-palvelut:

Imuroi lähdekoodipaketti rdkit:

Ylläpitäjä:

Ubuntu Developers (Mail Archive)

Original Maintainers:

Debichem Team (Mail Archive)
Michael Banck

External Resources:

Kotisivu [www.rdkit.org]

Samankaltaisia paketteja:

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 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.

Muut pakettiin python-rdkit liittyvät paketit

depends

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dep: fonts-freefont-ttf

Freefont Serif, Sans and Mono Truetype fonts
dep: libboost-python1.65.1

Boost.Python Library
dep: libboost-system1.65.1

Operating system (e.g. diagnostics support) library
dep: libboost-thread1.65.1

portable C++ multi-threading
dep: libc6 (>= 2.14) [amd64]

GNU C Library: Shared libraries
myös näennäispaketti, jonka toteuttaa libc6-udeb

dep: libc6 (>= 2.4) [i386]
dep: libgcc1 (>= 1:3.0)

GCC support library
dep: libpython2.7 (>= 2.7)

Shared Python runtime library (version 2.7)
dep: librdkit1

Collection of cheminformatics and machine-learning software (shared libraries)
dep: libstdc++6 (>= 5.2)

GNU Standard C++ Library v3
dep: python

interactive high-level object-oriented language (default version)

dep: python (<< 2.8)

dep: python (>= 2.7~)
dep: python-numpy (>= 1:1.13.1)

Numerical Python adds a fast array facility to the Python language
dep: python-numpy-abi9

näennäispaketti, jonka toteuttaa 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)

Imuroi python-rdkit

Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	3,292.8 kt	34450 kt	[tiedostoluettelo]
i386	3,327.2 kt	33949 kt	[tiedostoluettelo]

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