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