Paketti: python3-rdkit (202309.3-3build2)

Links for python3-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 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

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suggests

dep: fonts-freefont-ttf

Freefont Serif, Sans and Mono Truetype fonts
dep: libboost-python1.83.0 (>= 1.83.0)

Boost.Python Library
dep: libboost-python1.83.0-py312

näennäispaketti, jonka toteuttaa libboost-python1.83.0
dep: libboost-serialization1.83.0 (>= 1.83.0)

serialization library for C++
dep: libc6 (>= 2.34)

GNU C Library: Shared libraries
myös näennäispaketti, jonka toteuttaa libc6-udeb
dep: libcairo2 (>= 1.4.10)

Cairo 2D vector graphics library
dep: libcoordgen3 (>= 3.0.2)

2D coordinate generation for chemical compounds
dep: libgcc-s1 (>= 3.0) [ei armhf, riscv64]

GCC support library

dep: libgcc-s1 (>= 3.4) [riscv64]

dep: libgcc-s1 (>= 3.5) [armhf]
dep: libpython3.12t64 (>= 3.12.1)

Shared Python runtime library (version 3.12)
dep: librdkit1 (>= 202309.3)

Collection of cheminformatics and machine-learning software (shared libraries)
dep: libstdc++6 (>= 13.1)

GNU Standard C++ Library v3
dep: python3

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

dep: python3 (<< 3.13)

dep: python3 (>= 3.12~)
dep: python3-numpy (>= 1:1.25.0)

Fast array facility to the Python language (Python 3)
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	4,576.9 kt	31089 kt	[tiedostoluettelo]
arm64	4,498.3 kt	32448 kt	[tiedostoluettelo]
armhf	4,034.0 kt	19971 kt	[tiedostoluettelo]
ppc64el	4,743.3 kt	36037 kt	[tiedostoluettelo]
riscv64	4,479.9 kt	24681 kt	[tiedostoluettelo]

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