Paketti: python3-rdkit (202009.4-1)

Links for python3-rdkit

Debian-palvelut:

Imuroi lähdekoodipaketti rdkit:

Ylläpitäjät:

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 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.

Muut pakettiin python3-rdkit liittyvät paketit

depends

recommends

suggests

enhances

dep: fonts-freefont-ttf

Freefont Serif, Sans and Mono Truetype fonts
dep: libboost-python1.74.0 (>= 1.74.0)

Boost.Python Library
dep: libboost-python1.74.0-py39

näennäispaketti, jonka toteuttaa libboost-python1.74.0
dep: libboost-serialization1.74.0 (>= 1.74.0)

serialization library for C++
dep: libc6 (>= 2.29)

GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6-udeb
dep: libcoordgen1 (>= 1.4.2)

2D coordinate generation for chemical compounds
dep: libgcc-s1 (>= 3.0) [ei armel, armhf, i386, mipsel]

GCC:n apukirjasto

dep: libgcc-s1 (>= 3.5) [armel, armhf]

dep: libgcc-s1 (>= 4.2) [i386, mipsel]
dep: libmaeparser1 (>= 1.2.4)

parser for Schrödinger Maestro files
dep: libpython3.9 (>= 3.9.0~b4)

Shared Python runtime library (version 3.9)
dep: librdkit1

Collection of cheminformatics and machine-learning software (shared libraries)
dep: libstdc++6 (>= 9)

GNU standardi C++ -kirjasto, versio 3
dep: python3

interactive high-level object-oriented language (default python3 version)

dep: python3 (<< 3.10)

dep: python3 (>= 3.9~)
dep: python3-numpy (>= 1:1.16.0~rc1)

Fast array facility to the Python 3 language
dep: python3-numpy-abi9

näennäispaketti, jonka toteuttaa python3-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 python3-rdkit

Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	3,617.6 kt	22,496.0 kt	[tiedostoluettelo]
arm64	3,503.0 kt	22,386.0 kt	[tiedostoluettelo]
armel	3,202.5 kt	19,710.0 kt	[tiedostoluettelo]
armhf	3,262.0 kt	17,442.0 kt	[tiedostoluettelo]
i386	3,731.5 kt	21,776.0 kt	[tiedostoluettelo]
mips64el	3,169.4 kt	24,588.0 kt	[tiedostoluettelo]
mipsel	3,161.1 kt	22,851.0 kt	[tiedostoluettelo]
ppc64el	3,656.4 kt	26,724.0 kt	[tiedostoluettelo]
s390x	3,358.5 kt	22,214.0 kt	[tiedostoluettelo]