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molstar-partial-charges

v1.2.1

Published

Molstar plugin for partial charges

Downloads

53

Vulnerabilities

Powered byPowered by Snyk
  • 0High
  • 0Medium
  • 0Low

Links

Git

Maintainers

mergunmergun

Keywords

molstar3D vieweratomic chargesprotein

Readme

Molstar Partial Charges

npm NPM

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