[ 原始碼： rdkit ]
套件：python3-rdkit（202209.3-1）
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.
其他與 python3-rdkit 有關的套件
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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-python1.74.0-py311
- 本虛擬套件由這些套件填實： libboost-python1.74.0
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- dep: libboost-serialization1.74.0 (>= 1.74.0)
- serialization library for C++
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- dep: libc6 (>= 2.34)
- GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6-udeb
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- dep: libcairo2 (>= 1.4.10)
- Cairo 2D vector graphics library
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- dep: libcoordgen3 (>= 3.0.1)
- 2D coordinate generation for chemical compounds
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- dep: libgcc-s1 (>= 3.0)
- GCC 支援函式庫
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- dep: libmaeparser1 (>= 1.3.0)
- parser for Schrödinger Maestro files
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- dep: libpython3.11 (>= 3.11.0)
- Shared Python runtime library (version 3.11)
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- dep: librdkit1 (>= 202209.3)
- 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 (<< 3.12)
- dep: python3 (>= 3.11~)
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- dep: python3-numpy (>= 1:1.22.0)
- Fast array facility to the Python 3 language
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- dep: python3-numpy-abi9
- 本虛擬套件由這些套件填實： 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)