Sebastian Raschka
Sebastian Raschka
Hi there, glad to hear that you find it generally useful. In order to fix these issues, I believe you just have to increase the respective numbers here (https://github.com/rasbt/Hbind/blob/e0f8beeb30672af4aff1d2612678283e49961a76/src/hbind/inc/defs.h) and...
Awesome, glad to hear you got it to work! Let me keep this issue open in case others have similar questions!
Hi Rohit, it would depend on the Mol2 file format that is used for ligands. I don't think Mol2 supports more than 1 ligand in the same frame.
I am sorry to hear that it now causes issues. The code wasn't updated since 2017, so I have no idea why it suddenly doesn't work anymore. Maybe your operating...
Glad it works. > May I know what is a doneptor? is that the atom which can act both as a donor and an acceptor. Yes, thats correct
The atoms that can act as both acceptor and donor ("doneptor") are a bit more flexible so they could potentially increase misrecognition, but they are also relatively rare. Here's a...
Which code are you referring to? In any case, it was likely a Intel Xeon® Processor E5-2650 v4 (12 core)
Thanks! I may do an update some time, so let me leave this issue open as a reminder
Sorry, no idea, haven't seen this before.
Huh, that's interesting. I haven't encountered that one. Actually, I see that it's been a month since you posted; hoping that recent versions fixed that.