Mol* (/'mol-star/) plugin for viewing partial atomic charges.
npm i molstar-partial-charges
npm i
npm run dev
npm run build
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.
MIT