Knitwork

refactor of FragmentKnitwork

Configuration

The configure command can be used to set variables that the package will use when running commands:

e.g.

python -m knitwork configure GRAPH_USERNAME XXXXX
python -m knitwork configure GRAPH_PASSWORD XXXXX
python -m knitwork configure GRAPH_LOCATION XXXXX

Running the Fragment process

To run the Fragment process which looks for subnodes and synthons for a given set of fragments/molecules in an SDF:

python -m knitwork fragment INPUT_SDF