2.1.0 • Published 3 months ago
molstar-partial-charges v2.1.0
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
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