List of Enhancements: To be implemented starting now

[mahrossi]

From our talk earlier today we have agreed in the following points to be addressed:

• Create a list of functionalities that depend on RDKit or OpenBabel

• Implement code for bond rotation (get rid of dependencies for bond manipulations)

• Develop preprocessing script: Input are Smiles code and Smarts patterns, output is a Fafoom input file (with list of freely rotatable bonds) and sdf file of the molecules

• Due to new infrastructure, things like cis/trans bonds become normal bonds: new input variant with intervals that are treated by two random numbers (1st select which interval, 2nd which value within the interval)

• generalize Pyranose rings to 6-rings, add 5 rings

• Skip initial checks of input structures? Related to how the "black list" is handled