Molstar Partial Charges

Mol* (/'mol-star/) plugin for viewing partial atomic charges.

Install

npm i molstar-partial-charges

Development

npm i
npm run dev

Build for production:

npm run build

mmCIF categories

In order for the plugin to work you will need to specify these mmcif categories:

_sb_ncbr_partial_atomic_charges_meta.id         # id of the charges (e.g. 1)
_sb_ncbr_partial_atomic_charges_meta.type       # type of the charges (optional, e.g. 'empirical')
_sb_ncbr_partial_atomic_charges_meta.method     # calculation method name (e.g. 'QEq', 'SQE+qp/Schindler 2021 (PUB_pept)')

_sb_ncbr_partial_atomic_charges.type_id         # id of the charges (pointer to _sb_ncbr_partial_atomic_charges_meta.id)
_sb_ncbr_partial_atomic_charges.atom_id         # atom id (pointer to _atom_site.id)
_sb_ncbr_partial_atomic_charges.charge          # partial atomic charge 

For examples see here and here.

License

MIT