Matteo Ferla
Matteo Ferla
**Describe the bug** This probably a fault of my setup (Mac x86_64, conda Python 3.8 but w/ GLIBC=2.35 to make PyRosetta work) but `rdFreeSASA.CalcSASA` gives a `ArgumentError` despite using simple...
I could not spot a way to submit (=shameless advertise one's own) repos, so I am opening an issue for this —please close it if it is not welcome!
There are too many ad hoc cases that are meant to catch generic errors but mainly happen due to violations of the 4n+2 rule for aromaticity. From a simplistic point...
Currently, the settings for Monster and Victor are only partially set as parameters during instantiation, while several are class or instance attributes. Furthermore, the init method has more than the...
> This idea is interesting, but challenging and potentially of little effect. Hypothesis: Some compounds (with large/delocalised) orbitals are polarisable, ie. shuffle partial charges around: copying these partial charges from...
The submodule `werkzeug.debug.tbtools` as of version 2.0 upwards no longer has the classes `Frame`, `Traceback`, `Line`, therefore this line fails: ```python from werkzeug.debug.tbtools import Traceback, Frame, Line # ImportError: cannot...
**Describe the bug** If a structure with aromatic rings is provided in protonated form the atoms will not be aromatic. As result when an aromatic protonated complex is used (regardless...
Tautomerise iminol to amide. Enamine to imine. On non-ring.
Thrice I have been approached with issues caused by the apo PDB block having the ligand of interest in it. I need to make it explicit that the PDB template...
To Fix: ~* in a two mol constrained mapping: one map seems to be disreguarded.~ * `Monster` and `Victor` accept a `custom_map`, but `Laboratory` does not. EDIT: there was a...