schrodinger.sitemap module

SiteMap C++ wrappers

schrodinger.sitemap.get_surf_surf(recep, lig, resolution=0.7) → MMvol

Generate volume data for the SiteMap “surf” surface. The caller is responsible for ensuring that the mmvol library is initialized, because otherwise the return value would become invalid.

Parameters:

• recep: – receptor structure

• lig: – ligand structure

• resolution: – grid resolution in Angstroms

Return type:

int

Returns:

: mmvol handle. Caller is responsible for deleting it.

Raises:

: runtime_error

schrodinger.sitemap.run_sitemap(recep, lig) → std::vector< schrodinger::Structure,std::allocator< schrodinger::Structure > >

schrodinger.sitemap.run_sitemap(recep) → std::vector< schrodinger::Structure,std::allocator< schrodinger::Structure > >

Run the full SiteMap workflow (finding, mapping, and evaluating sites). This workflow requires a SITEMAP license.

Parameters:

• recep: – receptor structure

• lig: – ligand structure (optional)

Return type:

std::vector< schrodinger::Structure,std::allocator< schrodinger::Structure > >

Returns:

: SiteMap sites (structures consisting of grid points, with various properties, such as r_sitemap_SiteScore.

Raises:

: runtime_error

schrodinger.sitemap.set_defaults()

schrodinger.sitemap.set_keyword(keyword, val)

schrodinger.sitemap.set_keyword(keyword, val) → None

schrodinger.sitemap.set_keyword(keyword, val) → None

schrodinger.sitemap.write_surf_surf(ivol, jobname)