[ 原始碼： rdkit ]
套件：python3-rdkit（202503.1-5 以及其他的）
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-iostreams1.83.0 (>= 1.83.0) [sparc64]
- Boost.Iostreams Library
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- dep: libboost-numpy1.83.0 (>= 1.83.0) [除 hppa, sparc64]
- Boost.Python NumPy extensions
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- dep: libboost-numpy1.83.0-py312 [m68k, ppc64]
- 本虛擬套件由這些套件填實： libboost-numpy1.83.0
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- dep: libboost-numpy1.83.0-py313 [除 hppa, m68k, ppc64, sparc64]
- 本虛擬套件由這些套件填實： libboost-numpy1.83.0
-
- dep: libboost-python1.74.0 (>= 1.74.0) [hppa]
- Boost.Python Library
-
- dep: libboost-python1.74.0-py39 [hppa]
- 套件暫時不可用
-
- dep: libboost-python1.83.0 (>= 1.83.0) [除 hppa]
- Boost.Python Library
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- dep: libboost-python1.83.0-py312 [m68k, ppc64, sparc64]
- 本虛擬套件由這些套件填實： libboost-python1.83.0
-
- dep: libboost-python1.83.0-py313 [除 hppa, m68k, ppc64, sparc64]
- 本虛擬套件由這些套件填實： libboost-python1.83.0
-
- dep: libboost-regex1.83.0-icu72 [sparc64]
- 本虛擬套件由這些套件填實： libboost-regex1.83.0
-
- dep: libboost-serialization1.74.0 (>= 1.74.0) [hppa]
- serialization library for C++
-
- dep: libboost-serialization1.83.0 (>= 1.83.0) [除 hppa]
- serialization library for C++
-
- dep: libboost-system1.83.0 (>= 1.83.0) [sparc64]
- Operating system (e.g. diagnostics support) library
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- dep: libc6 (>= 2.29) [hppa]
- 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 (>= 2.32) [m68k, ppc64, sparc64]
- dep: libc6 (>= 2.34) [amd64, arm64, mips64el, ppc64el, riscv64]
- dep: libc6 (>= 2.41) [loong64]
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- dep: libc6.1 (>= 2.34) [alpha]
- 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： libc6.1-udeb
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- dep: libcairo2 (>= 1.4.10) [除 hppa]
- Cairo 2D vector graphics library
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- dep: libcoordgen3 (>= 3.0.0) [hppa]
- 2D coordinate generation for chemical compounds
- dep: libcoordgen3 (>= 3.0.2) [除 hppa]
-
- dep: libfreetype6 (>= 2.2.1) [sparc64]
- FreeType 2 font engine, shared library files
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- dep: libgcc-s1 (>= 3.0) [除 alpha, hppa, m68k, riscv64, sparc64]
- GCC 支援函式庫
- dep: libgcc-s1 (>= 3.4) [alpha, riscv64, sparc64]
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- dep: libgcc-s2 (>= 4.2.1) [m68k]
- GCC 支援函式庫
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- dep: libgcc-s4 (>= 4.1.1) [hppa]
- GCC 支援函式庫
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- dep: libinchi1.07 (>= 1.07.1+dfsg) [sparc64]
- International Chemical Identifier (InChI) algorithm (library)
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- dep: libmaeparser1 (>= 1.2.4) [hppa]
- parser for Schrödinger Maestro files
- dep: libmaeparser1 (>= 1.3.1) [sparc64]
-
- dep: libpython3.12t64 (>= 3.12.1) [sparc64]
- Shared Python runtime library (version 3.12)
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- dep: libpython3.9 (>= 3.9.1) [hppa]
- 套件暫時不可用
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- dep: librdkit1 [hppa]
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: librdkit1t64 (>= 202309.3) [sparc64]
- Collection of cheminformatics and machine-learning software (shared libraries)
- dep: librdkit1t64 (>= 202409.2) [m68k, ppc64]
- dep: librdkit1t64 (>= 202503.1) [除 hppa, m68k, ppc64, sparc64]
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- dep: libstdc++6 (>= 13.1) [m68k]
- GNU Standard C++ Library v3
- dep: libstdc++6 (>= 14) [除 hppa, m68k]
- dep: libstdc++6 (>= 9) [hppa]
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (<< 3.10) [hppa]
- dep: python3 (<< 3.13) [m68k, ppc64, sparc64]
- dep: python3 (<< 3.14) [除 hppa, m68k, ppc64, sparc64]
- dep: python3 (>= 3.12~) [m68k, ppc64, sparc64]
- dep: python3 (>= 3.13~) [除 hppa, m68k, ppc64, sparc64]
- dep: python3 (>= 3.9~) [hppa]
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- dep: python3-numpy (>= 1:1.16.0~rc1) [hppa]
- Python library for numerical computations (Python 3)
- dep: python3-numpy (>= 1:1.25.0) [m68k, ppc64, sparc64]
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- dep: python3-numpy-abi9 [hppa, m68k, ppc64, sparc64]
- 本虛擬套件由這些套件填實： python3-numpy
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- dep: python3-numpy2-abi0 [除 hppa, m68k, ppc64, sparc64]
- 本虛擬套件由這些套件填實： python3-numpy
- 或者 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)
下載 python3-rdkit
| 硬體架構 | 版本 | 套件大小 | 安裝後大小 | 檔案 |
|---|---|---|---|---|
| alpha （非官方移植版） | 202503.1-5 | 4，380。9 kB | 31，075。0 kB | [檔案列表] |
| amd64 | 202503.1-5 | 4，578。2 kB | 28，039。0 kB | [檔案列表] |
| arm64 | 202503.1-5 | 4，255。9 kB | 29，308。0 kB | [檔案列表] |
| hppa （非官方移植版） | 202009.5-2 | 3，843。8 kB | 24，156。0 kB | [檔案列表] |
| loong64 （非官方移植版） | 202503.1-5 | 4，377。3 kB | 29，173。0 kB | [檔案列表] |
| m68k （非官方移植版） | 202409.2-2 | 4，153。6 kB | 24，555。0 kB | [檔案列表] |
| mips64el | 202503.1-5 | 4，160。8 kB | 31，648。0 kB | [檔案列表] |
| ppc64 （非官方移植版） | 202409.2-2 | 4，170。0 kB | 32，025。0 kB | [檔案列表] |
| ppc64el | 202503.1-5 | 4，408。1 kB | 31，801。0 kB | [檔案列表] |
| riscv64 | 202503.1-5 | 4，491。2 kB | 25，202。0 kB | [檔案列表] |
| sparc64 （非官方移植版） | 202309.3-6 | 3，957。3 kB | 67，971。0 kB | [檔案列表] |