[ 源代码: rdkit ]
软件包:librdkit-dev(202309.3-3 以及其他的)
Collection of cheminformatics and machine-learning software (development files)
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 header files.
其他与 librdkit-dev 有关的软件包
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下载 librdkit-dev
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 | 399.8 kB | 2,299.0 kB | [文件列表] |
amd64 | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [文件列表] |
arm64 | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [文件列表] |
armel | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [文件列表] |
armhf | 202309.3-3+b1 | 405.5 kB | 2,359.0 kB | [文件列表] |
hppa (非官方移植版) | 202009.5-2 | 339.1 kB | 2,039.0 kB | [文件列表] |
i386 | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [文件列表] |
m68k (非官方移植版) | 202309.3-3 | 400.3 kB | 2,323.0 kB | [文件列表] |
mips64el | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [文件列表] |
ppc64 (非官方移植版) | 202309.3-2 | 394.9 kB | 2,265.0 kB | [文件列表] |
ppc64el | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [文件列表] |
riscv64 | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [文件列表] |
s390x | 202309.3-3+b1 | 400.5 kB | 2,324.0 kB | [文件列表] |
sh4 (非官方移植版) | 201212-1 | 156.4 kB | 896.0 kB | [文件列表] |
sparc64 (非官方移植版) | 202309.3-3 | 400.3 kB | 2,323.0 kB | [文件列表] |
x32 (非官方移植版) | 201212-1 | 157.1 kB | 896.0 kB | [文件列表] |