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套件：python-rdkit（201212-1） [debports]
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 descriptors * Fragmentation using RECAP rules * 2D coordinate generation and depiction * 3D coordinate generation using geometry embedding * UFF forcefield * Calculation of (R/S) stereochemistry codes * Pharmacophore searching * Calculation of shape similarity * Atom pairs and topological torsions fingerprints * Feature maps and feature-maps vectors * Machine-learning algorithms * Gasteiger-Marsili partial charge calculation
File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit binary format.
其他與 python-rdkit 有關的套件
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- dep: libboost-python1.49.0 (>= 1.49.0-1)
- 套件暫時不可用
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- dep: libboost-regex1.49.0 (>= 1.49.0-1)
- 套件暫時不可用
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- dep: libc6 (>= 2.13) [sh4]
- 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
- dep: libc6 (>= 2.16) [x32]
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- dep: libgcc1 [x32]
- 套件暫時不可用
- dep: libgcc1 (>= 1:4.1.1) [sh4]
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- dep: libpython2.7 (>= 2.7)
- 套件暫時不可用
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- dep: librdkit1
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: libstdc++6 [x32]
- GNU Standard C++ Library v3
- dep: libstdc++6 (>= 4.6) [sh4]
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- dep: python (<< 2.8)
- 套件暫時不可用
- dep: python (>= 2.7)
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- dep: python-numpy (>= 1:1.6.1)
- 套件暫時不可用
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- dep: python-numpy-abi9
- 套件暫時不可用
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- dep: python-support (>= 0.90.0)
- 套件暫時不可用
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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)