Snehadixit1994 comments

Repositories
Issues
Comments

Results 3 comments of


                                            Snehadixit1994

Problem in 'smi2alogps %s" % smiFrag'

Respected sir, I added 'print soup' at line 677 below soup = doc.prettify() as you had suggested. Also, lxml was imported. now I am receiving following error python auto_martini --sdf...

Problem in 'smi2alogps %s" % smiFrag'

Respected sir, python auto_martini.py --smi "1nc(nc1N)N" --mol gua --verbose The sanitize.log file says [11:20:22] SMILES Parse Error: syntax error for input: '1nc(nc1N)N' Traceback (most recent call last): File "auto_martini.py", line...

Problem in 'smi2alogps %s" % smiFrag'

Can't kekulize mol. Unkekulized atoms: 1 2 3 4 5 WARNING:__main__:Bad smiles format Nc1ncnn1 found [01:52:50] Can't kekulize mol. Unkekulized atoms: 1 2 3 4 5 WARNING:__main__:Fixed smiles format to...