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[ Pakiet źródłowy: rdkit ]
Pakiet: python3-rdkit (202109.2-1build1)
Odnośniki dla python3-rdkit
Zasoby systemu Trisquel:
- Install using apturl
- Entry at directory.fsf.org
- Raporty o błędach
- Changelog
- Informacje nt. praw autorskich
Pobieranie pakietu źródłowego rdkit:
Opiekun:
Original Maintainers:
- Debichem Team (Archiwum e-mail)
- Michael Banck
Zasoby zewnętrzne:
- Strona internetowa [www.rdkit.org]
Podobne pakiety:
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.
Inne pakiety związane z python3-rdkit
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- dep: fonts-freefont-ttf
- Freefont Serif, Sans and Mono Truetype fonts
-
- dep: libboost-python1.74.0 (>= 1.74.0)
- Boost.Python Library
-
- dep: libboost-serialization1.74.0 (>= 1.74.0)
- serialization library for C++
-
- dep: libc6 (>= 2.32)
- GNU C Library: Shared libraries
również pakiet wirtualny udostępniany przez libc6-udeb
-
- dep: libcairo2 (>= 1.4.10)
- Cairo 2D vector graphics library
-
- dep: libcoordgen3 (>= 3.0.0)
- 2D coordinate generation for chemical compounds
-
- dep: libgcc-s1 (>= 3.0) [nie armhf]
- GCC support library
- dep: libgcc-s1 (>= 3.5) [armhf]
-
- dep: libmaeparser1 (>= 1.2.4)
- parser for Schrödinger Maestro files
-
- dep: libpython3.10 (>= 3.10.0)
- Shared Python runtime library (version 3.10)
-
- dep: librdkit1
- 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 (<< 3.11)
- dep: python3 (>= 3.10~)
-
- dep: python3-numpy (>= 1:1.20.0)
- Fast array facility to the Python 3 language
-
- dep: python3-numpy-abi9
- pakiet wirtualny udostępniany przez 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)
Pobieranie python3-rdkit
| Architektura | Rozmiar pakietu | Rozmiar po instalacji | Pliki |
|---|---|---|---|
| amd64 | 4 088,4 KiB | 24037 KiB | [lista plików] |
| arm64 | 4 068,6 KiB | 23456 KiB | [lista plików] |
| armhf | 3 777,1 KiB | 18223 KiB | [lista plików] |
| ppc64el | 4 276,8 KiB | 28384 KiB | [lista plików] |