Paket: python3-rdkit (202209.3-1)

python3-rdkit için bağlantılar

Debian Kaynakları:

rdkit Kaynak Paketini İndir:

Geliştiriciler:

Dış Kaynaklar:

Ana Sayfa [www.rdkit.org]

Benzer paketler:

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.

python3-rdkit ile İlgili Diğer Paketler

bağımlılıklar

tavsiye edilen

önerilen

enhances

dep: fonts-freefont-ttf

Freefont Serif, Sans and Mono Truetype fonts
dep: libboost-python1.74.0 (>= 1.74.0)

Boost.Python Library
dep: libboost-python1.74.0-py311

sanal paketi sağlayan libboost-python1.74.0
dep: libboost-serialization1.74.0 (>= 1.74.0)

serialization library for C++
dep: libc6 (>= 2.32) [s390x]

GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb

dep: libc6 (>= 2.34) [s390x değil]
dep: libcairo2 (>= 1.4.10)

Cairo 2D vector graphics library
dep: libcoordgen3 (>= 3.0.1)

2D coordinate generation for chemical compounds
dep: libgcc-s1 (>= 3.0) [armel, armhf, i386, mipsel değil]

GCC support library

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

dep: libgcc-s1 (>= 4.2) [i386, mipsel]
dep: libmaeparser1 (>= 1.3.0)

parser for Schrödinger Maestro files
dep: libpython3.11 (>= 3.11.0)

Shared Python runtime library (version 3.11)
dep: librdkit1 (>= 202209.3)

Collection of cheminformatics and machine-learning software (shared libraries)
dep: libstdc++6 (>= 11)

GNU Standard C++ Library v3
dep: python3

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

dep: python3 (<< 3.12)

dep: python3 (>= 3.11~)
dep: python3-numpy (>= 1:1.22.0)

Fast array facility to the Python 3 language
dep: python3-numpy-abi9

sanal paketi sağlayan 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 indir

Tüm mevcut mimariler için indir
Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
amd64	4.243,4 kB	31.521,0 kB	[dosya listesi]
arm64	3.990,5 kB	32.379,0 kB	[dosya listesi]
armel	3.399,1 kB	22.354,0 kB	[dosya listesi]
armhf	3.788,5 kB	27.428,0 kB	[dosya listesi]
i386	4.313,5 kB	30.796,0 kB	[dosya listesi]
mips64el	3.682,1 kB	34.967,0 kB	[dosya listesi]
mipsel	3.364,4 kB	25.773,0 kB	[dosya listesi]
ppc64el	4.176,3 kB	35.391,0 kB	[dosya listesi]
s390x	3.891,4 kB	31.140,0 kB	[dosya listesi]