Package: python3-rdkit (202309.3-3 and others)

Links for python3-rdkit

Debian Resources:

Download Source Package rdkit:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [www.rdkit.org]

Similar packages:

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

depends

recommends

suggests

enhances

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-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-py311 [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: libmaeparser1 (>= 1.2.4) [hppa]

parser for Schrödinger Maestro files

dep: libmaeparser1 (>= 1.3.1) [sparc64]
dep: libpython3.11 (>= 3.11.5) [alpha, ppc64]

Delt Pythynkørselstidsbibliotek - version 3.11
dep: libpython3.11t64 (>= 3.11.5) [not alpha, hppa, ppc64]

Delt Pythynkørselstidsbibliotek - version 3.11
dep: libpython3.9 (>= 3.9.1) [hppa]

Package not available
dep: librdkit1 [hppa]

Samling af cheminformatics og maskinlæringsprogrammer - delte biblioteker

dep: librdkit1 (>= 202309.3) [not hppa]
dep: libstdc++6 (>= 13.1) [not hppa]

GNU Standard C++ bibliotek v3

dep: libstdc++6 (>= 9) [hppa]
dep: python3

Interaktivt objektorienteret højniveausprog - standardversion af Python 3

dep: python3 (<< 3.10) [hppa]

dep: python3 (<< 3.12) [not hppa]

dep: python3 (>= 3.11~) [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 (>= 1:1.22.0) [alpha, ppc64]

dep: python3-numpy (>= 1:1.25.0) [not alpha, hppa, ppc64]
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)	202309.3-2	4,303.8 kB	33,944.0 kB	[list of files]
amd64	202309.3-3+b1	4,444.7 kB	30,900.0 kB	[list of files]
arm64	202309.3-3+b1	4,192.6 kB	31,937.0 kB	[list of files]
armel	202309.3-3+b1	3,620.7 kB	22,612.0 kB	[list of files]
armhf	202309.3-3+b1	3,713.5 kB	20,068.0 kB	[list of files]
hppa (unofficial port)	202009.5-2	3,843.8 kB	24,156.0 kB	[list of files]
i386	202309.3-3+b1	4,266.2 kB	24,926.0 kB	[list of files]
m68k (unofficial port)	202309.3-3	4,124.1 kB	24,065.0 kB	[list of files]
mips64el	202309.3-3+b1	3,831.3 kB	34,301.0 kB	[list of files]
ppc64 (unofficial port)	202309.3-2	4,292.4 kB	36,228.0 kB	[list of files]
ppc64el	202309.3-3+b1	4,340.2 kB	34,820.0 kB	[list of files]
riscv64	202309.3-3+b1	4,441.5 kB	28,811.0 kB	[list of files]
s390x	202309.3-3+b1	4,294.9 kB	30,430.0 kB	[list of files]
sparc64 (unofficial port)	202309.3-3	4,042.7 kB	65,911.0 kB	[list of files]