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[ 原始碼: rdkit ]
套件:python-rdkit(201809.1+dfsg-6)
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 python-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-python1.67.0
- Boost.Python Library
-
- dep: libboost-serialization1.67.0
- serialization library for C++
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- dep: libc6 (>= 2.14) [amd64]
- 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 (>= 2.17) [arm64]
- dep: libc6 (>= 2.22) [ppc64el]
- dep: libc6 (>= 2.4) [除 amd64, arm64, ppc64el]
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- dep: libgcc1 (>= 1:3.0) [amd64, arm64, mips64el, ppc64el, s390x]
- GCC 支援函式庫
- dep: libgcc1 (>= 1:3.5) [armel, armhf]
- dep: libgcc1 (>= 1:4.2) [i386, mips, mipsel]
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- dep: libpython2.7 (>= 2.7)
- Shared Python runtime library (version 2.7)
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- dep: librdkit1
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: libschroedinger-coordgenlibs1
- 2D coordinate generation for chemical compounds
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- dep: libschroedinger-maeparser1
- parser for Schrödinger Maestro files
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- dep: libstdc++6 (>= 6)
- GNU Standard C++ Library v3
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- dep: python
- interactive high-level object-oriented language (Python2 version)
- dep: python (<< 2.8)
- dep: python (>= 2.7~)
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- dep: python-numpy (>= 1:1.16.0~rc1)
- Numerical Python adds a fast array facility to the Python language
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- dep: python-numpy-abi9
- 本虛擬套件由這些套件填實: python-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)
下載 python-rdkit
硬體架構 | 套件大小 | 安裝後大小 | 檔案 |
---|---|---|---|
amd64 | 2,871。5 kB | 17,279。0 kB | [檔案列表] |
arm64 | 2,742。9 kB | 16,884。0 kB | [檔案列表] |
armel | 2,553。5 kB | 14,992。0 kB | [檔案列表] |
armhf | 2,595。7 kB | 13,392。0 kB | [檔案列表] |
i386 | 2,941。3 kB | 16,521。0 kB | [檔案列表] |
mips | 2,438。6 kB | 16,962。0 kB | [檔案列表] |
mips64el | 2,511。8 kB | 18,394。0 kB | [檔案列表] |
mipsel | 2,510。0 kB | 17,129。0 kB | [檔案列表] |
ppc64el | 2,839。5 kB | 20,246。0 kB | [檔案列表] |
s390x | 2,656。8 kB | 17,103。0 kB | [檔案列表] |