套件：librdkit1（202309.3-2 以及其他的） [debports]
Collection of cheminformatics and machine-learning software (shared libraries)
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.
This package contains the shared libraries.
其他與 librdkit1 有關的套件
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- dep: libboost-iostreams1.74.0 (>= 1.74.0) [hppa, riscv64]
- Boost.Iostreams Library
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- dep: libboost-iostreams1.83.0 (>= 1.83.0) [alpha, ppc64]
- Boost.Iostreams Library
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- dep: libboost-python1.49.0 (>= 1.49.0-1) [sh4, x32]
- 套件暫時不可用
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- dep: libboost-python1.74.0 (>= 1.74.0) [hppa, riscv64]
- Boost.Python Library
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- dep: libboost-python1.74.0-py311 [riscv64]
- 本虛擬套件由這些套件填實： libboost-python1.74.0
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- dep: libboost-python1.74.0-py39 [hppa]
- 套件暫時不可用
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- dep: libboost-python1.83.0 (>= 1.83.0) [alpha, ppc64]
- Boost.Python Library
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- dep: libboost-python1.83.0-py311 [alpha, ppc64]
- 本虛擬套件由這些套件填實： libboost-python1.83.0
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- dep: libboost-regex1.49.0 (>= 1.49.0-1) [sh4, x32]
- 套件暫時不可用
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- dep: libboost-serialization1.74.0 (>= 1.74.0) [hppa, riscv64]
- serialization library for C++
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- dep: libboost-serialization1.83.0 (>= 1.83.0) [alpha, ppc64]
- serialization library for C++
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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]
- dep: libc6 (>= 2.29) [hppa]
- dep: libc6 (>= 2.34) [ppc64, riscv64]
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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) [alpha, ppc64, riscv64]
- Cairo 2D vector graphics library
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- dep: libcoordgen3 (>= 3.0.0) [hppa]
- 2D coordinate generation for chemical compounds
- dep: libcoordgen3 (>= 3.0.1) [riscv64]
- dep: libcoordgen3 (>= 3.0.2) [alpha, ppc64]
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- dep: libfreetype6 (>= 2.2.1) [除 sh4, x32]
- FreeType 2 font engine, shared library files
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- dep: libgcc-s1 (>= 3.4) [alpha, riscv64]
- GCC 支援函式庫
- dep: libgcc-s1 (>= 3.4.4) [ppc64]
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- dep: libgcc-s4 (>= 4.1.1) [hppa]
- GCC 支援函式庫
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- dep: libgcc1 [x32]
- 套件暫時不可用
- dep: libgcc1 (>= 1:4.2.1) [sh4]
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- dep: libmaeparser1 (>= 1.2.4) [hppa]
- parser for Schrödinger Maestro files
- dep: libmaeparser1 (>= 1.3.0) [riscv64]
- dep: libmaeparser1 (>= 1.3.1) [alpha, ppc64]
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- dep: libpython2.7 (>= 2.7) [sh4, x32]
- 套件暫時不可用
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- dep: libpython3.11 (>= 3.11.0) [riscv64]
- Shared Python runtime library (version 3.11)
- dep: libpython3.11 (>= 3.11.5) [alpha, ppc64]
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- dep: libpython3.9 (>= 3.9.1) [hppa]
- 套件暫時不可用
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- dep: libstdc++6 [x32]
- GNU Standard C++ Library v3
- dep: libstdc++6 (>= 12) [riscv64]
- dep: libstdc++6 (>= 13.1) [alpha, ppc64]
- dep: libstdc++6 (>= 4.6) [sh4]
- dep: libstdc++6 (>= 9) [hppa]
下載 librdkit1
| 硬體架構 | 版本 | 套件大小 | 安裝後大小 | 檔案 |
|---|---|---|---|---|
| alpha （非官方移植版） | 202309.3-2 | 4，415。1 kB | 24，419。0 kB | [檔案列表] |
| hppa （非官方移植版） | 202009.5-2 | 3，512。0 kB | 17，194。0 kB | [檔案列表] |
| ppc64 （非官方移植版） | 202309.3-2 | 4，726。2 kB | 27，638。0 kB | [檔案列表] |
| riscv64 （非官方移植版） | 202209.3-1 | 3，925。3 kB | 15，642。0 kB | [檔案列表] |
| sh4 （非官方移植版） | 201212-1 | 2，234。2 kB | 5，264。0 kB | [檔案列表] |
| x32 （非官方移植版） | 201212-1 | 1，968。8 kB | 4，728。0 kB | [檔案列表] |