Open YaoYinYing opened 1 month ago
Hi, this PR helps to fix covalent bond input syntax as a more friendly way.
The parser requires a input bonding string in semicolon-separated sub-string like A,74,ND2:B,1:CW,null.
A,74,ND2:B,1:CW,null
For hydra CLI, additional argument should be passed like '+covale_inputs="A,74,ND2:B,1:CW,null"'.
'+covale_inputs="A,74,ND2:B,1:CW,null"'
Hi, this PR helps to fix covalent bond input syntax as a more friendly way.
The parser requires a input bonding string in semicolon-separated sub-string like
A,74,ND2:B,1:CW,null.For hydra CLI, additional argument should be passed like
'+covale_inputs="A,74,ND2:B,1:CW,null"'.