[ experimental ]
[ 源代码: rdkit ]
软件包:librdkit1t64(202309.3-4~exp1)
试制(Experimental)软件包
警告:这个软件包来自于 experimental 发行版。这表示它很有可能表现出不稳定或者出现 bug ,甚至是导致资料损失。请务必在使用之前查阅 changelog 以及其他潜在的文档。
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 librdkit1t64 有关的软件包
|
|
|
|
-
- dep: libboost-iostreams1.83.0 (>= 1.83.0)
- Boost.Iostreams Library
-
- dep: libboost-python1.83.0 (>= 1.83.0)
- Boost.Python Library
-
- dep: libboost-python1.83.0-py311
- 软件包暂时不可用
-
- dep: libboost-regex1.83.0-icu72 [sparc64]
- 软件包暂时不可用
-
- dep: libboost-serialization1.83.0 (>= 1.83.0)
- serialization library for C++
-
- dep: libboost-system1.83.0 (>= 1.83.0) [sparc64]
- Operating system (e.g. diagnostics support) library
-
- dep: libc6 (>= 2.34)
- 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: libcairo2 (>= 1.4.10)
- Cairo 2D vector graphics library
-
- dep: libcoordgen3 (>= 3.0.2)
- 2D coordinate generation for chemical compounds
-
- dep: libfreetype6 (>= 2.2.1)
- FreeType 2 font engine, shared library files
-
- dep: libgcc-s1 (>= 3.0) [arm64, s390x]
- GCC 支持库
- dep: libgcc-s1 (>= 3.4) [amd64, mips64el, riscv64, sparc64]
- dep: libgcc-s1 (>= 3.4.4) [ppc64el]
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
- dep: libgcc-s1 (>= 4.2) [i386]
-
- dep: libgcc-s2 (>= 4.2.1) [m68k]
- GCC 支持库
-
- dep: libmaeparser1 (>= 1.3.1)
- parser for Schrödinger Maestro files
-
- dep: libpython3.11t64 (>= 3.11.5)
- Shared Python runtime library (version 3.11)
-
- dep: libstdc++6 (>= 13.1)
- GNU 标准 C++ 库,第3版
下载 librdkit1t64
硬件架构 | 软件包大小 | 安装后大小 | 文件 |
---|---|---|---|
amd64 | 4,795.5 kB | 21,399.0 kB | [文件列表] |
arm64 | 4,223.2 kB | 22,012.0 kB | [文件列表] |
armel | 4,098.6 kB | 18,915.0 kB | [文件列表] |
armhf | 4,131.8 kB | 14,719.0 kB | [文件列表] |
i386 | 4,982.1 kB | 21,122.0 kB | [文件列表] |
m68k (非官方移植版) | 4,462.8 kB | 19,970.0 kB | [文件列表] |
mips64el | 3,991.8 kB | 25,370.0 kB | [文件列表] |
ppc64el | 4,762.5 kB | 26,237.0 kB | [文件列表] |
riscv64 | 4,604.7 kB | 17,552.0 kB | [文件列表] |
s390x | 4,684.3 kB | 21,705.0 kB | [文件列表] |
sparc64 (非官方移植版) | 4,133.3 kB | 63,285.0 kB | [文件列表] |