Paket: python3-rdkit (202309.3-4 och andra)

Länkar för python3-rdkit

Debianresurser:

Hämta källkodspaketet rdkit:

Ansvariga:

Debichem Team (QA-sida, E-postarkiv)
Michael Banck (QA-sida)

Externa resurser:

Hemsida [www.rdkit.org]

Liknande paket:

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.

Andra paket besläktade med python3-rdkit

beror

rekommenderar

föreslår

enhances

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]

Paketet inte tillgängligt
dep: libboost-python1.83.0 (>= 1.83.0) [ej hppa]

Boost.Python Library
dep: libboost-python1.83.0-py311 [ej hppa]

virtuellt paket som tillhandahålls av libboost-python1.83.0
dep: libboost-regex1.83.0-icu72 [sparc64]

virtuellt paket som tillhandahålls av 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) [ej 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-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb

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

dep: libc6 (>= 2.34) [ej alpha, hppa, m68k, ppc64, s390x, sparc64]
dep: libc6.1 (>= 2.34) [alpha]

GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6.1-udeb
dep: libcairo2 (>= 1.4.10) [ej hppa]

Cairo 2D vector graphics library
dep: libcoordgen3 (>= 3.0.0) [hppa]

2D coordinate generation for chemical compounds

dep: libcoordgen3 (>= 3.0.2) [ej 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 stödbibliotek

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 stödbibliotek
dep: libgcc-s4 (>= 4.1.1) [hppa]

GCC stödbibliotek
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) [ej alpha, hppa, ppc64]

Shared Python runtime library (version 3.11)
dep: libpython3.9 (>= 3.9.1) [hppa]

Paketet inte tillgängligt
dep: librdkit1 [hppa]

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

dep: librdkit1 (>= 202309.3) [alpha, ppc64]
dep: librdkit1t64 (>= 202309.3) [ej alpha, hppa, ppc64]

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

GNU standardbibliotek v3 för C++

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) [ej hppa]

dep: python3 (>= 3.11~) [ej 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) [ej alpha, hppa, ppc64]
dep: python3-numpy-abi9

virtuellt paket som tillhandahålls av 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)

Hämta python3-rdkit

Hämtningar för alla tillgängliga arkitekturer
Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
alpha (inofficiell anpassning)	202309.3-2	4.303,8 kbyte	33.944,0 kbyte	[filförteckning]
amd64	202309.3-4	4.443,4 kbyte	30.899,0 kbyte	[filförteckning]
arm64	202309.3-4	4.194,1 kbyte	31.936,0 kbyte	[filförteckning]
armel	202309.3-4	3.620,2 kbyte	22.611,0 kbyte	[filförteckning]
armhf	202309.3-4	3.714,6 kbyte	20.067,0 kbyte	[filförteckning]
hppa (inofficiell anpassning)	202009.5-2	3.843,8 kbyte	24.156,0 kbyte	[filförteckning]
i386	202309.3-4	4.259,8 kbyte	24.925,0 kbyte	[filförteckning]
m68k (inofficiell anpassning)	202309.3-4	4.126,4 kbyte	24.065,0 kbyte	[filförteckning]
mips64el	202309.3-4	3.833,5 kbyte	34.300,0 kbyte	[filförteckning]
ppc64 (inofficiell anpassning)	202309.3-2	4.292,4 kbyte	36.228,0 kbyte	[filförteckning]
ppc64el	202309.3-4	4.337,8 kbyte	34.819,0 kbyte	[filförteckning]
riscv64	202309.3-4	4.443,4 kbyte	28.810,0 kbyte	[filförteckning]
s390x	202309.3-4	4.288,9 kbyte	30.429,0 kbyte	[filförteckning]
sparc64 (inofficiell anpassning)	202309.3-4	13.629,4 kbyte	165.799,0 kbyte	[filförteckning]