Unable to generate .itp file for linear molecules with triple bonds

[X ] I believe this to be a bug with LigParGen

Issue Information

Software name & Version : LigParGen local version

Expected Behavior

Entered the SMILES of linear molecules with a triple bond into LigParGen to receive topology and parameters. Example of SMILES: CCCC#C LigParGen -s 'CCCC#C' -r 'CCCC#C' -c 0 -o 0 -l

Actual Behavior

Instead of a successful generation of topology files, I received the error message: LBCC converter is activated 1 molecule converted 77 audit log messages MOLECULE HAS A CHARGE of 0 Traceback (most recent call last): File "/home/pchau/anaconda2/envs/my-rdkit-env/bin/LigParGen", line 10, in sys.exit(main()) File "/home/pchau/anaconda2/envs/my-rdkit-env/lib/python3.6/site-packages/LigParGen/Converter.py", line 90, in main convert(**vars(args)) File "/home/pchau/anaconda2/envs/my-rdkit-env/lib/python3.6/site-packages/LigParGen/Converter.py", line 144, in convert mol = BOSSReader('%s.z' % resname, optim, charge, lbcc) File "/home/pchau/anaconda2/envs/my-rdkit-env/lib/python3.6/site-packages/LigParGen/BOSSReader.py", line 283, in init self.refine_data(optim, charge, lbcc) File "/home/pchau/anaconda2/envs/my-rdkit-env/lib/python3.6/site-packages/LigParGen/BOSSReader.py", line 507, in refine_data lbcc_MD = self.get_ImpDat(optim, charge) File "/home/pchau/anaconda2/envs/my-rdkit-env/lib/python3.6/site-packages/LigParGen/BOSSReader.py", line 496, in get_ImpDat sdat[impDat['ADDinit']:impDat['ADDfinal']]) KeyError: 'ADDinit'

However, I can generate the topology and parameters of this same chemical if I used the LigParGen web server instead.

Is it something wrong with my local version?

Thank you so much for your time and consideration.

Best regards, Phuong

leelasd / ligpargen