[ Source: rdkit ]
Package: librdkit-dev (202309.3-3 and others)
Links for librdkit-dev
Debian Resources:
Download Source Package rdkit:
Maintainers:
External Resources:
- Homepage [www.rdkit.org]
Similar packages:
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.
Other Packages Related to librdkit-dev
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Download librdkit-dev
Architecture | Version | Package Size | Installed Size | Files |
---|---|---|---|---|
alpha (unofficial port) | 202309.3-2 | 399.8 kB | 2,299.0 kB | [list of files] |
amd64 | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [list of files] |
arm64 | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [list of files] |
armel | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [list of files] |
armhf | 202309.3-3+b1 | 405.5 kB | 2,359.0 kB | [list of files] |
hppa (unofficial port) | 202009.5-2 | 339.1 kB | 2,039.0 kB | [list of files] |
i386 | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [list of files] |
m68k (unofficial port) | 202309.3-3 | 400.3 kB | 2,323.0 kB | [list of files] |
mips64el | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [list of files] |
ppc64 (unofficial port) | 202309.3-2 | 394.9 kB | 2,265.0 kB | [list of files] |
ppc64el | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [list of files] |
riscv64 | 202309.3-3+b1 | 405.4 kB | 2,359.0 kB | [list of files] |
s390x | 202309.3-3+b1 | 400.5 kB | 2,324.0 kB | [list of files] |
sh4 (unofficial port) | 201212-1 | 156.4 kB | 896.0 kB | [list of files] |
sparc64 (unofficial port) | 202309.3-3 | 400.3 kB | 2,323.0 kB | [list of files] |
x32 (unofficial port) | 201212-1 | 157.1 kB | 896.0 kB | [list of files] |