Package: python3-rdkit (202409.2-2 and others)

[ Source: rdkit  ]

Program til indsamling af cheminformatics og maskinlæring

RDKit er et programmiljø baseret på Python/C++ cheminformatics og maskinlæring. Funktioner omfatter:

 * Kemisk reaktionshåndtering og -transformationer
 * Underkonstruktionssøgning med SMARTS
 * Kanoniske SMILES
 * Molekyle-molekyle tilpasning
 * Stort antal molekylære deskriptorer, herunder topologiske,
   kompositoriske, Estate-, SlogP/SMR-, VSA- og Feature-map-vektorer
 * Fragmentering via RECAP-regler
 * 2D-koordinatoprettelse og skildring, herunder begrænset skildring
 * 3D-koordinatoprettelse via geometriindlejring
 * UFF- og MMFF94-kraftfelter
 * Chiralitet-understøttelse, herunder beregning af (R/S)-stereokemikoder
 * 2D-farmakoforsøgning
 * Fingeraftryk, herunder Daylight-lignende, atompar, topologiske
   vridninger, Morganalogritme og MACCS-nøgler
 * Beregning af formlighed
 * Fler-molekyle maksimum for fælles understruktur
 * Maskinlæring via klyngedannelse og informationsteorialgoritmer
 * Delvis Gasteiger-Marsili-opladningsberegning

Filformater som RDKit understøtter inkluderer de binære formater MDL Mol, FBF, SDF, TDT, SMILES og RDKit.

Other Packages Related to python3-rdkit

• dep: fonts-freefont-ttf

  Skrifttyperne Freefont Serif, Sans og Mono Truetype

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

  Bibliotek for Boost.Iostreams

• dep: libboost-numpy1.83.0 (>= 1.83.0) [not alpha, hppa, sparc64]

  Boost.Python NumPy extensions

• dep: libboost-numpy1.83.0-py312 [not alpha, hppa, sparc64]

  virtual package provided by libboost-numpy1.83.0

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

  biblioteket Boost.Python Library

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

  Package not available

• dep: libboost-python1.83.0 (>= 1.83.0) [not hppa]

  biblioteket Boost.Python Library

• dep: libboost-python1.83.0-py312 [not hppa]

  virtual package provided by libboost-python1.83.0

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

  virtual package provided by libboost-regex1.83.0

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

  Serialiseringsbibliotek for C++

• dep: libboost-serialization1.83.0 (>= 1.83.0) [not hppa]

  Serialiseringsbibliotek for C++

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

  bibliotek til operativsystem (eksempelvis diagnostisk understøttelse)

• dep: libc6 (>= 2.29) [hppa]

  GNU C-bibliotek: Delte biblioteker
  also a virtual package provided by libc6-udeb

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

  dep: libc6 (>= 2.34) [not alpha, hppa, m68k, ppc64, s390x, sparc64]

• dep: libc6.1 (>= 2.34) [alpha]

  GNU C-bibliotek: Delte biblioteker
  also a virtual package provided by libc6.1-udeb

• dep: libcairo2 (>= 1.4.10) [not hppa]

  Cairo 2D - vektorgrafikbibliotek

• dep: libcoordgen3 (>= 3.0.0) [hppa]

  2D-koordinatoprettelse af kemiske forbindelser

  dep: libcoordgen3 (>= 3.0.2) [not hppa]

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

  FreeType 2-skriftmotor - delte biblioteksfiler

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

  GCC støttebibliotek

  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 støttebibliotek

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC støttebibliotek

• 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) [alpha, sparc64]

  Delt Pythonkørselstidsbibliotek - version 3.12

• dep: libpython3.9 (>= 3.9.1) [hppa]

  Package not available

• dep: librdkit1 [hppa]

  Samling af cheminformatics og maskinlæringsprogrammer - delte biblioteker

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

  Samling af cheminformatics og maskinlæringsprogrammer - delte biblioteker

  dep: librdkit1t64 (>= 202409.2) [not alpha, hppa, sparc64]

• dep: libstdc++6 (>= 13.1) [m68k]

  GNU Standard C++ bibliotek v3

  dep: libstdc++6 (>= 14) [not hppa, m68k]

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

• dep: python3

  Interaktivt objektorienteret højniveausprog - standardversion af Python 3

  dep: python3 (<< 3.10) [hppa]

  dep: python3 (<< 3.13) [not hppa]

  dep: python3 (>= 3.12~) [not hppa]

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

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

  Hurtig tabelfacilitet til Python 3-sproget

  dep: python3-numpy (>= 1:1.25.0) [not hppa]

• dep: python3-numpy-abi9

  virtual package provided by python3-numpy

• dep: rdkit-data

  Samling af kemiformatik- og maskinlæringsprogrammer - datafiler

• sug: rdkit-doc

  Samling af kemiformatik- og maskinlæringsprogrammer - dokumentation

Download python3-rdkit

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	202309.3-4	4,105.1 kB	28,954.0 kB	[list of files]
amd64	202409.2-2	4,387.2 kB	26,830.0 kB	[list of files]
arm64	202409.2-2	4,078.4 kB	27,804.0 kB	[list of files]
armel	202409.2-2	3,722.5 kB	23,117.0 kB	[list of files]
armhf	202409.2-2	3,833.0 kB	20,469.0 kB	[list of files]
hppa (unofficial port)	202009.5-2	3,843.8 kB	24,156.0 kB	[list of files]
i386	202409.2-2	4,441.0 kB	25,865.0 kB	[list of files]
m68k (unofficial port)	202409.2-2	4,153.6 kB	24,555.0 kB	[list of files]
mips64el	202409.2-2	3,988.7 kB	30,268.0 kB	[list of files]
ppc64 (unofficial port)	202409.2-2	4,170.0 kB	32,025.0 kB	[list of files]
ppc64el	202409.2-2	4,219.2 kB	30,297.0 kB	[list of files]
riscv64	202409.2-2	4,302.6 kB	24,082.0 kB	[list of files]
s390x	202409.2-2	4,185.1 kB	26,078.0 kB	[list of files]
sparc64 (unofficial port)	202309.3-6	3,957.3 kB	67,971.0 kB	[list of files]