Create Table from CCD

The Chemical Component Dictionary (CCD) is as an external reference file describing all residue and small molecule components found in PDB entries. The Protonation Variants Companion Dictionary (PVCD) enumerates protonation variants of canonical amino acids.

This script bundles all chem_comp_bond information from the CCD and the PVCD into a single file for later use. Optionally, it can also generate a second output file that contains all chem_comp_atom information.

Example

node --max-old-space-size=4096 lib/commonjs/cli/chem-comp-dict/create-table.js build/data/ccb.bcif -b

Usage

Argument	Description
out	Generated file output path
--forceDownload, -f	Force download of CCD and PVCD
--binary, -b	Output as BinaryCIF
--ccaOut, -a	File output path of optionally generated chem_comp_atom

create-table.js [-h] [--forceDownload] [--binary] [--ccaOut CCAOUT] out