Search Results for "properties"

...Charmol is capable of making pictures containing: - from small- to large-size molecules - more molecules together (different settings possible) - orbitals using molden and fchk files (GTO functions up to 'h' angular momentum supported) - surfaces using gaussian cube files (also color-mapped surfaces according to potential) - schematic representation of vibrations using arrows - user-defined arrows representing vectorial properties - measuring gauges - combinations of these features (more orbitals together, orbitals and arrows together etc.) Charmol allows for fine tuning of the final molecular design.

...The hetnet was designed for Project Rephetio, which aims to systematically identify why drugs work and predict new therapies for drugs. The JSON and Neo4j formats contain node and edge properties, which are absent in the TSV and matrix formats, including licensing information. Therefore the recommended formats are JSON and Neo4j. Our hetio package in Python reads the JSON format, but it is otherwise a simple yet new format. The Neo4j graph database has an established and thriving ecosystem. However, if you would like to access Hetionet without Neo4j, then we suggest the JSON format. ...