eLxr packages [ bianca ]
[ Quellcode: rdkit ]
Paket: librdkit1t64 (202503.1-4)
Links für librdkit1t64
Quellcode-Paket rdkit herunterladen:
Betreuer:
Externe Ressourcen:
- Homepage [www.rdkit.org]
Ähnliche Pakete:
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.
Andere Pakete mit Bezug zu librdkit1t64
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- dep: libboost-iostreams1.83.0 (>= 1.83.0)
- Boost.Iostreams Library
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- dep: libboost-python1.83.0 (>= 1.83.0)
- Boost.Python Library
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- dep: libboost-python1.83.0-py313
- virtuelles Paket, bereitgestellt durch libboost-python1.83.0
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- dep: libboost-serialization1.83.0 (>= 1.83.0)
- serialization library for C++
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- dep: libc6 (>= 2.38)
- GNU C Library: Shared libraries
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
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- dep: libcairo2 (>= 1.4.10)
- Cairo 2D vector graphics library
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- dep: libcoordgen3 (>= 3.0.2)
- 2D coordinate generation for chemical compounds
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- dep: libfreetype6 (>= 2.2.1)
- FreeType 2 font engine, shared library files
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- dep: libgcc-s1 (>= 3.3) [arm64]
- GCC support library
- dep: libgcc-s1 (>= 3.4) [amd64]
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- dep: libinchi1.07 (>= 1.07.3+dfsg)
- International Chemical Identifier (InChI) algorithm (library)
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- dep: libmaeparser1 (>= 1.3.1)
- parser for Schrödinger Maestro files
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- dep: libstdc++6 (>= 14)
- GNU Standard C++ Library v3
librdkit1t64 herunterladen
| Architektur | Paketgröße | Größe (installiert) | Dateien |
|---|---|---|---|
| amd64 | 5.473,1 kB | 24.057,0 kB | [Liste der Dateien] |
| arm64 | 4.779,4 kB | 24.662,0 kB | [Liste der Dateien] |