[ 源代码： rdkit ]
软件包：librdkit1（202309.3-3 以及其他的）
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.
其他与 librdkit1 有关的软件包
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- dep: libboost-iostreams1.74.0 (>= 1.74.0) [hppa]
- Boost.Iostreams Library
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- dep: libboost-iostreams1.83.0 (>= 1.83.0) [除 hppa, sh4, x32]
- Boost.Iostreams Library
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- dep: libboost-python1.49.0 (>= 1.49.0-1) [sh4, x32]
- 软件包暂时不可用
-
- dep: libboost-python1.74.0 (>= 1.74.0) [hppa]
- Boost.Python Library
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- dep: libboost-python1.74.0-py39 [hppa]
- 软件包暂时不可用
-
- dep: libboost-python1.83.0 (>= 1.83.0) [除 hppa, sh4, x32]
- Boost.Python Library
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- dep: libboost-python1.83.0-py311 [除 hppa, sh4, x32]
- 本虚包由这些包填实： libboost-python1.83.0
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- dep: libboost-regex1.49.0 (>= 1.49.0-1) [sh4, x32]
- 软件包暂时不可用
-
- dep: libboost-regex1.83.0-icu72 [sparc64]
- 本虚包由这些包填实： libboost-regex1.83.0
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- dep: libboost-serialization1.74.0 (>= 1.74.0) [hppa]
- serialization library for C++
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- dep: libboost-serialization1.83.0 (>= 1.83.0) [除 hppa, sh4, x32]
- 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 (>= 2.13) [sh4]
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6-udeb
- dep: libc6 (>= 2.16) [x32]
- dep: libc6 (>= 2.29) [hppa]
- dep: libc6 (>= 2.34) [除 alpha, hppa, sh4, x32]
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- dep: libc6.1 (>= 2.34) [alpha]
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6.1-udeb
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- dep: libcairo2 (>= 1.4.10) [除 hppa, sh4, x32]
- 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, sh4, x32]
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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 (>= 3.0) [arm64, s390x]
- GCC 支持库
- dep: libgcc-s1 (>= 3.4) [alpha, amd64, mips64el, riscv64, sparc64]
- dep: libgcc-s1 (>= 3.4.4) [ppc64, ppc64el]
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
- dep: libgcc-s1 (>= 4.2) [i386]
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- dep: libgcc-s2 (>= 4.2.1) [m68k]
- GCC 支持库
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- dep: libgcc-s4 (>= 4.1.1) [hppa]
- GCC 支持库
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- dep: libgcc1 [x32]
- 软件包暂时不可用
- dep: libgcc1 (>= 1:4.2.1) [sh4]
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- dep: libmaeparser1 (>= 1.2.4) [hppa]
- parser for Schrödinger Maestro files
- dep: libmaeparser1 (>= 1.3.1) [除 hppa, sh4, x32]
-
- dep: libpython2.7 (>= 2.7) [sh4, x32]
- 软件包暂时不可用
-
- dep: libpython3.11 (>= 3.11.5) [alpha, ppc64]
- Shared Python runtime library (version 3.11)
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- dep: libpython3.11t64 (>= 3.11.5) [除 alpha, hppa, ppc64, sh4, x32]
- Shared Python runtime library (version 3.11)
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- dep: libpython3.9 (>= 3.9.1) [hppa]
- 软件包暂时不可用
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- dep: libstdc++6 [x32]
- GNU 标准 C++ 库，第3版
- dep: libstdc++6 (>= 13.1) [除 hppa, sh4, x32]
- dep: libstdc++6 (>= 4.6) [sh4]
- dep: libstdc++6 (>= 9) [hppa]
下载 librdkit1
| 硬件架构 | 版本 | 软件包大小 | 安装后大小 | 文件 |
|---|---|---|---|---|
| alpha （非官方移植版） | 202309.3-2 | 4,415.1 kB | 24,419.0 kB | [文件列表] |
| amd64 | 202309.3-3+b1 | 4,796.5 kB | 21,400.0 kB | [文件列表] |
| arm64 | 202309.3-3+b1 | 4,224.8 kB | 22,013.0 kB | [文件列表] |
| armel | 202309.3-3+b1 | 4,097.9 kB | 18,916.0 kB | [文件列表] |
| armhf | 202309.3-3+b1 | 4,130.0 kB | 14,720.0 kB | [文件列表] |
| hppa （非官方移植版） | 202009.5-2 | 3,512.0 kB | 17,194.0 kB | [文件列表] |
| i386 | 202309.3-3+b1 | 4,985.3 kB | 21,123.0 kB | [文件列表] |
| m68k （非官方移植版） | 202309.3-3 | 4,464.0 kB | 19,970.0 kB | [文件列表] |
| mips64el | 202309.3-3+b1 | 3,992.0 kB | 25,370.0 kB | [文件列表] |
| ppc64 （非官方移植版） | 202309.3-2 | 4,726.2 kB | 27,638.0 kB | [文件列表] |
| ppc64el | 202309.3-3+b1 | 4,761.6 kB | 26,238.0 kB | [文件列表] |
| riscv64 | 202309.3-3+b1 | 4,604.4 kB | 17,553.0 kB | [文件列表] |
| s390x | 202309.3-3+b1 | 4,685.1 kB | 21,705.0 kB | [文件列表] |
| sh4 （非官方移植版） | 201212-1 | 2,234.2 kB | 5,264.0 kB | [文件列表] |
| sparc64 （非官方移植版） | 202309.3-3 | 4,131.9 kB | 63,285.0 kB | [文件列表] |
| x32 （非官方移植版） | 201212-1 | 1,968.8 kB | 4,728.0 kB | [文件列表] |