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Description:

pdbeccdutils 0.8.5

pdbeccdutils

A set of python tools to deal with PDB chemical components definitions.
for small molecules, taken from the wwPDB Chemical Component Dictionary and wwPDB The Biologically Interesting Molecule Reference Dictionary

The tools use:

RDKit for chemistry. Presently tested with 2022.09.4
GEMMI for parsing cif files.
scipy for depiction quality check.
numpy for molecular scaling.
networkx for bound-molecules.

Please note that the project is under active development.

Installation instructions

pdbeccdutils requires RDKit to be installed.
The official RDKit documentation has installation instructions for a variety of platforms.
For linux/mac OS this is most easily done using the anaconda python with commands similar to:
conda create -n rdkit-env rdkit python=3.9
conda activate rdkit-env

Once you have installed RDKit, as described above then install pdbeccdutils using pip:
pip install pdbeccdutils

Features

gemmi CCD read/write.
Generation of 2D depictions (No image available generated if the flattening cannot be done) along with the quality check.
Generation of 3D conformations.
Fragment library search (PDBe hand currated library, ENAMINE, DSI).
Chemical scaffolds (Murcko scaffold, Murcko general, BRICS).
Lightweight implementation of parity method by Jon Tyzack.
RDKit molecular properties per component.
UniChem mapping.

TODO list

Add more unit/regression tests to get higher code coverage.
Further improvements of the documentation.

Documentation
The documentation depends on the following packages:

sphinx
sphinx_rtd_theme
myst-parser
sphinx-autodoc-typehints

Note that sphinx needs to be a part of the virtual environment, if you want to generate documentation by yourself.
Otherwise it cannot pick rdkit module. sphinx_rtd_theme is a theme providing nice ReadtheDocs mobile friendly style.

Generate .rst files to be included as a part of the documentation. Inside the directory pdbeccdutils/doc run the following commands to generate documentation.
Alternatively, use the myst-parser package to get the Markdown working.

Use the following to generate initial markup files to be used by sphinx. This needs to be used when adding another sub-packages.
sphinx-apidoc -f -o /path/to/output/dir ../pdbeccdutils/

Use this to re-generate the documentation from the doc/ directory:
make html