Pakket: python3-rdkit (202309.3-3 en anderen)

[ Bron: 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.

Andere aan python3-rdkit gerelateerde pakketten

• dep: fonts-freefont-ttf

  Freefont Serif, Sans and Mono Truetype fonts

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

  Boost.Iostreams Library

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

  Boost.Python Library

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

  Pakket niet beschikbaar

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

  Boost.Python Library

• dep: libboost-python1.83.0-py311 [niet hppa]

  virtueel pakket geboden door libboost-python1.83.0

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

  virtueel pakket geboden door 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) [niet 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 Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6-udeb

  dep: libc6 (>= 2.32) [m68k, ppc64, s390x, sparc64]

  dep: libc6 (>= 2.34) [niet alpha, hppa, m68k, ppc64, s390x, sparc64]

• dep: libc6.1 (>= 2.34) [alpha]

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6.1-udeb

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

  Cairo 2D vector graphics library

• dep: libcoordgen3 (>= 3.0.0) [hppa]

  2D coordinate generation for chemical compounds

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

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

  FreeType 2 font engine, shared library files

• dep: libgcc-s1 (>= 3.0) [amd64, arm64, mips64el, ppc64, ppc64el, s390x]

  GCC support bibliotheek

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

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

  dep: libgcc-s1 (>= 4.2) [i386]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC support bibliotheek

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC support bibliotheek

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

  parser for Schrödinger Maestro files

  dep: libmaeparser1 (>= 1.3.1) [sparc64]

• dep: libpython3.11 (>= 3.11.5) [alpha, ppc64]

  Shared Python runtime library (version 3.11)

• dep: libpython3.11t64 (>= 3.11.5) [niet alpha, hppa, ppc64]

  Shared Python runtime library (version 3.11)

• dep: libpython3.9 (>= 3.9.1) [hppa]

  Pakket niet beschikbaar

• dep: librdkit1 [hppa]

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

  dep: librdkit1 (>= 202309.3) [niet hppa]

• dep: libstdc++6 (>= 13.1) [niet hppa]

  GNU Standard C++ Library v3

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

• dep: python3

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

  dep: python3 (<< 3.10) [hppa]

  dep: python3 (<< 3.12) [niet hppa]

  dep: python3 (>= 3.11~) [niet hppa]

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

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

  Fast array facility to the Python language (Python 3)

  dep: python3-numpy (>= 1:1.22.0) [alpha, ppc64]

  dep: python3-numpy (>= 1:1.25.0) [niet alpha, hppa, ppc64]

• dep: python3-numpy-abi9

  virtueel pakket geboden door 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)

python3-rdkit downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
alpha (unofficial port)	202309.3-2	4.303,8 kB	33.944,0 kB	[overzicht]
amd64	202309.3-3+b1	4.444,7 kB	30.900,0 kB	[overzicht]
arm64	202309.3-3+b1	4.192,6 kB	31.937,0 kB	[overzicht]
armel	202309.3-3+b1	3.620,7 kB	22.612,0 kB	[overzicht]
armhf	202309.3-3+b1	3.713,5 kB	20.068,0 kB	[overzicht]
hppa (unofficial port)	202009.5-2	3.843,8 kB	24.156,0 kB	[overzicht]
i386	202309.3-3+b1	4.266,2 kB	24.926,0 kB	[overzicht]
m68k (unofficial port)	202309.3-3	4.124,1 kB	24.065,0 kB	[overzicht]
mips64el	202309.3-3+b1	3.831,3 kB	34.301,0 kB	[overzicht]
ppc64 (unofficial port)	202309.3-2	4.292,4 kB	36.228,0 kB	[overzicht]
ppc64el	202309.3-3+b1	4.340,2 kB	34.820,0 kB	[overzicht]
riscv64	202309.3-3+b1	4.441,5 kB	28.811,0 kB	[overzicht]
s390x	202309.3-3+b1	4.294,9 kB	30.430,0 kB	[overzicht]
sparc64 (unofficial port)	202309.3-3	4.042,7 kB	65.911,0 kB	[overzicht]