Package: python3-rdkit (202309.3-4 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:

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.

Other Packages Related to python3-rdkit

depends

recommends

suggests

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]

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

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]

serialization library for C++
dep: libboost-serialization1.83.0 (>= 1.83.0) [not 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 Library: Shared libraries
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 Library: Shared libraries
also a virtual package provided by libc6.1-udeb
dep: libcairo2 (>= 1.4.10) [not hppa]

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

2D coordinate generation for chemical compounds

dep: libcoordgen3 (>= 3.0.2) [not 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 library

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

GCC support library
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) [not alpha, hppa, ppc64]

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

Package not available
dep: librdkit1 [hppa]

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

dep: librdkit1 (>= 202309.3) [alpha, ppc64]
dep: librdkit1t64 (>= 202309.3) [not alpha, hppa, ppc64]

Collection of cheminformatics and machine-learning software (shared libraries)
dep: libstdc++6 (>= 13.1) [not 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) [not hppa]

dep: python3 (>= 3.11~) [not 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) [not alpha, hppa, ppc64]
dep: python3-numpy-abi9

virtual package provided by 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)

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	202309.3-4	4,443.4 kB	30,899.0 kB	[list of files]
arm64	202309.3-4	4,194.1 kB	31,936.0 kB	[list of files]
armel	202309.3-4	3,620.2 kB	22,611.0 kB	[list of files]
armhf	202309.3-4	3,714.6 kB	20,067.0 kB	[list of files]
hppa (unofficial port)	202009.5-2	3,843.8 kB	24,156.0 kB	[list of files]
i386	202309.3-4	4,259.8 kB	24,925.0 kB	[list of files]
m68k (unofficial port)	202309.3-4	4,126.4 kB	24,065.0 kB	[list of files]
mips64el	202309.3-4	3,833.5 kB	34,300.0 kB	[list of files]
ppc64 (unofficial port)	202309.3-2	4,292.4 kB	36,228.0 kB	[list of files]
ppc64el	202309.3-4	4,337.8 kB	34,819.0 kB	[list of files]
riscv64	202309.3-4	4,443.4 kB	28,810.0 kB	[list of files]
s390x	202309.3-4	4,288.9 kB	30,429.0 kB	[list of files]
sparc64 (unofficial port)	202309.3-4	13,629.4 kB	165,799.0 kB	[list of files]