Balík: python3-rdkit (202109.2-1build1)
Odkazy pre python3-rdkit
Zdroje Trisquel:
Stiahnuť zdrojový balík rdkit:
Správca:
Original Maintainers:
- Debichem Team (Konferencia)
- Michael Banck
Externé zdroje:
- Domovská stránka [www.rdkit.org]
Podobné balíky:
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.
Ostatné balíky súvisiace s balíkom python3-rdkit
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- dep: fonts-freefont-ttf
- Freefont Serif, Sans and Mono Truetype fonts
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- dep: libboost-python1.74.0 (>= 1.74.0)
- Boost.Python Library
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- dep: libboost-serialization1.74.0 (>= 1.74.0)
- serialization library for C++
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- dep: libc6 (>= 2.32)
- GNU C Library: Shared libraries
tiež virtuálny balík poskytovaný balíkom libc6-udeb
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- dep: libcairo2 (>= 1.4.10)
- Cairo 2D vector graphics library
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- dep: libcoordgen3 (>= 3.0.0)
- 2D coordinate generation for chemical compounds
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- dep: libgcc-s1 (>= 3.0)
- GCC support library
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- dep: libmaeparser1 (>= 1.2.4)
- parser for Schrödinger Maestro files
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- dep: libpython3.10 (>= 3.10.0)
- Shared Python runtime library (version 3.10)
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- dep: librdkit1
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: libstdc++6 (>= 11)
- GNU Standard C++ Library v3
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (<< 3.11)
- dep: python3 (>= 3.10~)
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- dep: python3-numpy (>= 1:1.20.0)
- Fast array facility to the Python 3 language
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- dep: python3-numpy-abi9
- virtuálny balík poskytovaný balíkom python3-numpy
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- dep: rdkit-data
- Collection of cheminformatics and machine-learning software (data files)
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- sug: rdkit-doc
- Collection of cheminformatics and machine-learning software (documentation)
Stiahnuť python3-rdkit
Architektúra | Veľkosť balíka | Nainštalovaná veľkosť | Súbory |
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amd64 | 4,088.4 kB | 24037 kB | [zoznam súborov] |