Possible future features
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* Python 3 support
* support special characters in filenames (e.g. spanish accents), currently cause problems in XML report
* support for mmcif format
* support presets for hydrogenation
* detection of steric clashes
* detection of anion-pi interactions
* detection of electrostatic repulsion force_string
* detection of Keesom forces
* weak hydrogen bonding
* visualization: show hydrogen atoms in PyMOL for hydrogen bonds and adapt interaction vector accordingly
* use SMARTS for detection of chemical features (charged groups, etc.)
