patrick connolly

Hi jd/AutoGrow support, I'd like to start out by saying I like the tool, it works pretty well, however I have encountered a strange problem. I have been trying to replicate the first procedure outlined in the paper. In this, you used a panel of all possible permutations of brominated benzene as starting compounds. After a ton of trial and error, I think I at least know the source of the problem. My process for PDB generation is i) download the SD file from Pubchem and ii) convert it to PDB with openbabel....

Hi jd/AutoGrow support, I'd like to start out by saying I like the tool, it works pretty well, however I have encountered a strange problem. I have been trying to replicate the first procedure outlined in the paper. In this, you used a panel of all possible permutations of brominated benzene as starting compounds. After a ton of trial and error, I think I at least know the source of the problem. My process for PDB generation is i) download the SD file from Pubchem and ii) convert it to PDB with openbabel....