Extract Ions from CCD
The Chemical Component Dictionary (CCD) is as an external reference file describing all residue and small molecule components found in PDB entries.
This script extracts all ions from the CCD and provides their names as TypeScript set.
Example
node --max-old-space-size=4096 lib/commonjs/cli/chem-comp-dict/create-ions.js src/mol-model/structure/model/types/ions.ts
Usage
| Argument | Description |
|---|---|
out |
Generated file output path |
--forceDownload, -f |
Force download of CCD |
create-ions.js [-h] [--forceDownload] out