acedrg

acedrg generates stereochemical descriptions (restraint dictionaries) for ligands and links, for use in macromolecular refinement.

Installation

pip install .

This builds the bundled C++ engine (libmol) with CMake and packages it together with the acedrg stereochemistry tables, so no separate CCP4 installation is required at run time. The tables are fetched automatically from the aceDRG-tables repository during the build, so an internet connection is needed when installing.

Requirements

  • A C++17 compiler and CMake (>= 3.15)
  • Python >= 3.8

Python dependencies (rdkit, gemmi, networkx, numpy, future, pdbecif, servalcat) are installed automatically.

Usage

acedrg -i "<SMILES>" -o my_ligand
acedrg -m ligand.mol -o my_ligand
acedrg --help

After installation the bundled engine and tables are found automatically under the environment prefix (<prefix>/libexec/libmol, <prefix>/share/acedrg/tables). If a CCP4 environment is active it is used as a fallback.

Contributions

AceDRG

Fei Long, Robert A Nicholls, Paul Emsley, Saulius Gražulis, Andrius Merkys, Antanas Vaitkus, Garib N Murshudov

Pip installation of AceDRG

Jordan Dialpuri, Lucrezia Catapano, Paul Emsley

Key dates

PyPI data
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  • Released:
Latest release

1 maintainer

PyPI data
Data sourced directly from PyPI's database.
Avatar for Dialpuri from gravatar.com Dialpuri

Credits

Author: Fei Long

License expression

MPL-2.0
View SPDX License List

Requires

Python >=3.8

Provides Extra

metal tautomer

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