Paket: python3-rdkit (202503.1-5)

python3-rdkit için bağlantılar

Debian Kaynakları:

rdkit Kaynak Paketini İndir:

Geliştiriciler:

Debichem Team (QA Sayfası, Posta Arşivi)
Michael Banck (QA Sayfası)
Andrius Merkys (QA Sayfası)
Roland Mas (QA Sayfası)

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-numpy1.83.0 (>= 1.83.0)

Boost.Python NumPy extensions
dep: libboost-numpy1.83.0-py313

sanal paketi sağlayan libboost-numpy1.83.0
dep: libboost-python1.83.0 (>= 1.83.0)

Boost.Python Library
dep: libboost-python1.83.0-py313

sanal paketi sağlayan libboost-python1.83.0
dep: libboost-serialization1.83.0 (>= 1.83.0)

serialization library for C++
dep: libc6 (>= 2.34)

GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb
dep: libcairo2 (>= 1.4.10)

Cairo 2D vector graphics library
dep: libcoordgen3 (>= 3.0.2)

2D coordinate generation for chemical compounds
dep: libgcc-s1 (>= 3.0) [riscv64 değil]

GCC support library

dep: libgcc-s1 (>= 3.4) [riscv64]
dep: librdkit1t64 (>= 202503.1)

Collection of cheminformatics and machine-learning software (shared libraries)
dep: libstdc++6 (>= 14)

GNU Standard C++ Library v3
dep: python3

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

dep: python3 (<< 3.14)

dep: python3 (>= 3.13~)
dep: python3-numpy2-abi0

sanal paketi sağlayan python3-numpy

ya da python3-numpy-abi9

Paket mevcut değil
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	4.578,2 kB	28.039,0 kB	[dosya listesi]
arm64	4.255,9 kB	29.308,0 kB	[dosya listesi]
ppc64el	4.408,1 kB	31.801,0 kB	[dosya listesi]
riscv64	4.491,2 kB	25.202,0 kB	[dosya listesi]