Swap mp backend and update interaction parameters easily #128
Conversation
Codecov Report
@@ Coverage Diff @@
## master #128 +/- ##
==========================================
+ Coverage 95.96% 96.40% +0.44%
==========================================
Files 11 14 +3
Lines 1066 1114 +48
==========================================
+ Hits 1023 1074 +51
+ Misses 43 40 -3
|
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
| self.prot_pattern = MolFromSmarts(prot_pattern) | ||
| self.distance = distance | ||
|
|
||
| def detect(self, lig_res, prot_res): |
Check notice
Code scanning / CodeQL
Explicit returns mixed with implicit (fall through) returns
| self._measure_distance = DISTANCE_FUNCTIONS[distance_atom] | ||
| self._metadata_mapping = metadata_mapping | ||
|
|
||
| def detect(self, lig_res, prot_res): |
Check notice
Code scanning / CodeQL
Explicit returns mixed with implicit (fall through) returns
| self._measure_distance = DISTANCE_FUNCTIONS[distance_atoms] | ||
| self._metadata_mapping = metadata_mapping | ||
|
|
||
| def detect(self, lig_res, prot_res): |
Check notice
Code scanning / CodeQL
Explicit returns mixed with implicit (fall through) returns
| self.intersect = intersect | ||
| self.intersect_radius = intersect_radius | ||
|
|
||
| def detect(self, ligand, residue): |
Check notice
Code scanning / CodeQL
Explicit returns mixed with implicit (fall through) returns
| self.distance = distance | ||
| self.angle = tuple(radians(i) for i in angle) | ||
|
|
||
| def detect(self, cation, pi): |
Check notice
Code scanning / CodeQL
Explicit returns mixed with implicit (fall through) returns
| self._vdw_cache = {} | ||
| self.vdwradii = {**VDWRADII, **vdwradii} if vdwradii else VDWRADII | ||
|
|
||
| def detect(self, ligand, residue): |
Check notice
Code scanning / CodeQL
Explicit returns mixed with implicit (fall through) returns
cbouy
changed the title
parametersargument inFingerprintto easily update the parameters usedby an interaction, instead of defining a new interaction class (fixes Pass interaction parameters to
Fingerprintat initialization #118).multiprocessanddillrespectively, and the parallel implementation has been improved. Users shouldnow be able to define custom interactions in Jupyter notebooks, IPython and so on
without any issue (fixes Change multiprocessing backend #117, fixes Error when overwriting new interactions #86, fixes Parallelization #46).