acedrg generates stereochemical descriptions (restraint dictionaries) for
ligands and links, for use in macromolecular refinement.
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.
- A C++17 compiler and CMake (>= 3.15)
- Python >= 3.8
Python dependencies (rdkit, gemmi, networkx, numpy, future,
pdbecif, servalcat) are installed automatically.
acedrg -i "<SMILES>" -o my_ligand
acedrg -m ligand.mol -o my_ligand
acedrg --helpAfter 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.
Fei Long, Robert A Nicholls, Paul Emsley, Saulius Gražulis, Andrius Merkys, Antanas Vaitkus, Garib N Murshudov
Jordan Dialpuri, Lucrezia Catapano, Paul Emsley