Balík: librdkit-dev (202009.4-1)

[ Zdroj: rdkit  ]

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.

Značky: Software Development: Knižnice, Role: Vývojová knižnica

Ostatné balíky súvisiace s balíkom librdkit-dev

• dep: librdkit1 (= 202009.4-1)

  Collection of cheminformatics and machine-learning software (shared libraries)

Stiahnuť librdkit-dev

Stiahnuť pre všetky dostupné architektúry

Architektúra	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
amd64	343.4 kB	2,072.0 kB	[zoznam súborov]
arm64	343.4 kB	2,072.0 kB	[zoznam súborov]
armel	343.4 kB	2,072.0 kB	[zoznam súborov]
armhf	343.4 kB	2,072.0 kB	[zoznam súborov]
i386	343.3 kB	2,072.0 kB	[zoznam súborov]
mips64el	343.4 kB	2,072.0 kB	[zoznam súborov]
mipsel	343.4 kB	2,072.0 kB	[zoznam súborov]
ppc64el	343.4 kB	2,072.0 kB	[zoznam súborov]
s390x	338.6 kB	2,038.0 kB	[zoznam súborov]