Paketti: python3-rdkit (202503.1-2 ja muut)

[ Source: rdkit  ]

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

• dep: fonts-freefont-ttf

  Freefont Serif, Sans and Mono Truetype fonts

• dep: libboost-iostreams1.83.0 (>= 1.83.0) [sparc64]

  Boost.Iostreams -kirjasto

• dep: libboost-numpy1.83.0 (>= 1.83.0) [ei hppa, sparc64]

  Boost.Python NumPy extensions

• dep: libboost-numpy1.83.0-py312 [m68k, ppc64]

  näennäispaketti, jonka toteuttaa libboost-numpy1.83.0

• dep: libboost-numpy1.83.0-py313 [ei hppa, m68k, ppc64, sparc64]

  näennäispaketti, jonka toteuttaa libboost-numpy1.83.0

• dep: libboost-python1.74.0 (>= 1.74.0) [hppa]

  Boost.Python Library

• dep: libboost-python1.74.0-py39 [hppa]

  Paketti ei saatavilla

• dep: libboost-python1.83.0 (>= 1.83.0) [ei hppa]

  Boost.Python Library

• dep: libboost-python1.83.0-py312 [m68k, ppc64, sparc64]

  näennäispaketti, jonka toteuttaa libboost-python1.83.0

• dep: libboost-python1.83.0-py313 [ei hppa, m68k, ppc64, sparc64]

  näennäispaketti, jonka toteuttaa libboost-python1.83.0

• dep: libboost-regex1.83.0-icu72 [sparc64]

  näennäispaketti, jonka toteuttaa libboost-regex1.83.0

• dep: libboost-serialization1.74.0 (>= 1.74.0) [hppa]

  serialization library for C++

• dep: libboost-serialization1.83.0 (>= 1.83.0) [ei hppa]

  serialization library for C++

• dep: libboost-system1.83.0 (>= 1.83.0) [sparc64]

  Operating system (e.g. diagnostics support) library

• dep: libc6 (>= 2.29) [hppa]

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6-udeb

  dep: libc6 (>= 2.32) [m68k, ppc64, sparc64]

  dep: libc6 (>= 2.34) [amd64, arm64, mips64el, ppc64el, riscv64]

  dep: libc6 (>= 2.41) [loong64]

• dep: libc6.1 (>= 2.34) [alpha]

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6.1-udeb

• dep: libcairo2 (>= 1.4.10) [ei hppa]

  Cairo 2D vector graphics library

• dep: libcoordgen3 (>= 3.0.0) [hppa]

  2D coordinate generation for chemical compounds

  dep: libcoordgen3 (>= 3.0.2) [ei hppa]

• dep: libfreetype6 (>= 2.2.1) [sparc64]

  FreeType 2 font engine, shared library files

• dep: libgcc-s1 (>= 3.0) [ei alpha, hppa, m68k, riscv64, sparc64]

  GCC:n apukirjasto

  dep: libgcc-s1 (>= 3.4) [alpha, riscv64, sparc64]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC:n apukirjasto

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC:n apukirjasto

• dep: libinchi1.07 (>= 1.07.1+dfsg) [sparc64]

  International Chemical Identifier (InChI) algorithm (library)

• dep: libmaeparser1 (>= 1.2.4) [hppa]

  parser for Schrödinger Maestro files

  dep: libmaeparser1 (>= 1.3.1) [sparc64]

• dep: libpython3.12t64 (>= 3.12.1) [sparc64]

  Shared Python runtime library (version 3.12)

• dep: libpython3.9 (>= 3.9.1) [hppa]

  Paketti ei saatavilla

• dep: librdkit1 [hppa]

  Collection of cheminformatics and machine-learning software (shared libraries)

• dep: librdkit1t64 (>= 202309.3) [sparc64]

  Collection of cheminformatics and machine-learning software (shared libraries)

  dep: librdkit1t64 (>= 202409.2) [m68k, ppc64]

  dep: librdkit1t64 (>= 202503.1) [ei hppa, m68k, ppc64, sparc64]

• dep: libstdc++6 (>= 13.1) [m68k]

  GNU standardi C++ -kirjasto, versio 3

  dep: libstdc++6 (>= 14) [ei hppa, m68k]

  dep: libstdc++6 (>= 9) [hppa]

• dep: python3

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

  dep: python3 (<< 3.10) [hppa]

  dep: python3 (<< 3.13) [m68k, ppc64, sparc64]

  dep: python3 (<< 3.14) [ei hppa, m68k, ppc64, sparc64]

  dep: python3 (>= 3.12~) [m68k, ppc64, sparc64]

  dep: python3 (>= 3.13~) [ei hppa, m68k, ppc64, sparc64]

  dep: python3 (>= 3.9~) [hppa]

• dep: python3-numpy (>= 1:1.16.0~rc1) [hppa]

  Python library for numerical computations (Python 3)

  dep: python3-numpy (>= 1:1.25.0) [m68k, ppc64, sparc64]

• dep: python3-numpy-abi9 [hppa, m68k, ppc64, sparc64]

  näennäispaketti, jonka toteuttaa python3-numpy

• dep: python3-numpy2-abi0 [ei hppa, m68k, ppc64, sparc64]

  näennäispaketti, jonka toteuttaa python3-numpy

  tai 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	Versio	Paketin koko	Koko asennettuna	Tiedostot
alpha (epävirallinen siirros)	202503.1-2	4,373.7 kt	31,007.0 kt	[tiedostoluettelo]
amd64	202503.1-2	4,570.4 kt	27,995.0 kt	[tiedostoluettelo]
arm64	202503.1-2	4,248.9 kt	29,177.0 kt	[tiedostoluettelo]
hppa (epävirallinen siirros)	202009.5-2	3,843.8 kt	24,156.0 kt	[tiedostoluettelo]
loong64 (epävirallinen siirros)	202503.1-2	4,368.5 kt	29,106.0 kt	[tiedostoluettelo]
m68k (epävirallinen siirros)	202409.2-2	4,153.6 kt	24,555.0 kt	[tiedostoluettelo]
mips64el	202503.1-2	4,155.3 kt	31,577.0 kt	[tiedostoluettelo]
ppc64 (epävirallinen siirros)	202409.2-2	4,170.0 kt	32,025.0 kt	[tiedostoluettelo]
ppc64el	202503.1-2	4,395.9 kt	31,734.0 kt	[tiedostoluettelo]
riscv64	202503.1-2	4,485.8 kt	25,151.0 kt	[tiedostoluettelo]
sparc64 (epävirallinen siirros)	202309.3-6	3,957.3 kt	67,971.0 kt	[tiedostoluettelo]