Paket: librdkit1 (202109.2-1build1)

Links für librdkit1

Trisquel-Ressourcen:

Quellcode-Paket rdkit herunterladen:

Betreuer:

Debichem Team (E-Mail-Archiv)

Original Maintainers:

Debichem Team (E-Mail-Archiv)
Michael Banck

Externe Ressourcen:

Homepage [www.rdkit.org]

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.

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dep: libboost-iostreams1.74.0 (>= 1.74.0)

Boost.Iostreams Library
dep: libboost-python1.74.0 (>= 1.74.0)

Boost.Python Library
dep: libboost-serialization1.74.0 (>= 1.74.0)

serialization library for C++
dep: libc6 (>= 2.34)

GNU C Library: Shared libraries
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
dep: libcairo2 (>= 1.4.10)

Cairo 2D vector graphics library
dep: libcoordgen3 (>= 3.0.0)

2D coordinate generation for chemical compounds
dep: libfreetype6 (>= 2.2.1)

FreeType 2 font engine, shared library files
dep: libgcc-s1 (>= 3.0)

GCC support library
dep: libmaeparser1 (>= 1.2.4)

parser for Schrödinger Maestro files
dep: libpython3.10 (>= 3.10.0)

Shared Python runtime library (version 3.10)
dep: libstdc++6 (>= 11)

GNU Standard C++ Library v3

librdkit1 herunterladen

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