Open iGulitch opened 3 weeks ago
I got the same problem. The Ligpargen offlien version can not process large molecule with atoms more than 200. I also wonder is is a rigrous limitation in the code?
@atomrq , I couldn't find any limitations embedded in the Ligpargen code itself. What I figured is the following :
I'm looking forwards to seeing the reply from the developer [-s] :)
At the web page of the web-based Ligpargen service, it is written "Maximum ligand size allowed is 200 atoms". This is understandable. However, I thought naively that the stand alone version of Ligpargen did not have this limitation. And this is not the case unfortunately. Namely, too big molecule submitted to Ligpargen leads to an error :
I had to dig into the Ligpargen code to figure out that the failure happens due at that stage, where BOSS is involved. Having read BOSS manual, I figured out that there were some limitations on the molecule size, but I didn't get them clearly.
May I ask to clarify the internal limits of BOSS and of Ligpargen [ if there are any ] on the maximum number of atoms in a molecule?