Ecosyste.ms: Issues

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GitHub / prcurran/hotspots issues and pull requests

#70 - Bump tqdm from 4.31.1 to 4.66.3

Pull Request - State: open - Opened by dependabot[bot] 10 months ago
Labels: dependencies

#68 - Up to date ensembles hotpot example

Issue - State: open - Opened by hannahbruce almost 2 years ago

#67 - Jupyter notebook examples out of date?

Issue - State: open - Opened by AnjaConev almost 3 years ago

#66 - Ccdc 2021 api updates

Pull Request - State: closed - Opened by jasonccole about 4 years ago

#65 - Run on mac

Pull Request - State: closed - Opened by Cradoux over 4 years ago

#64 - Enhancement/fast sphere score

Pull Request - State: closed - Opened by Cradoux over 4 years ago

#63 - Enhancement/faster score

Pull Request - State: closed - Opened by Cradoux over 4 years ago

#62 - conda can not find enviroment.yml in linux

Issue - State: open - Opened by Anne-Huang over 4 years ago - 1 comment

#61 - #ERROR:Can’t understand option opoc

Issue - State: open - Opened by jurgjn over 5 years ago

#60 - update _GridEnsemble

Issue - State: open - Opened by mihaelasmilova over 5 years ago

#59 - Hotspot IO

Issue - State: closed - Opened by prcurran over 5 years ago

#58 - Hotspot Result

Issue - State: open - Opened by prcurran over 5 years ago - 2 comments

#57 - Hotspot Docs

Issue - State: closed - Opened by prcurran over 5 years ago

#56 - Hotspot Pharmacophore

Issue - State: open - Opened by prcurran over 5 years ago

#55 - Hotspots Docking

Issue - State: open - Opened by prcurran over 5 years ago - 2 comments
Labels: enhancement

#54 - files created in tmp directories are causing storage issues

Issue - State: open - Opened by prcurran over 5 years ago

#53 - NGL visualisation

Issue - State: open - Opened by mihaelasmilova almost 6 years ago
Labels: enhancement

#52 - Use on Windows

Issue - State: open - Opened by BThomasStorm almost 6 years ago - 1 comment

#51 - correction to instructions

Issue - State: closed - Opened by BThomasStorm almost 6 years ago - 1 comment

#49 - Enhancement/47

Pull Request - State: closed - Opened by prcurran almost 6 years ago

#48 - Sphere Maps

Issue - State: open - Opened by prcurran almost 6 years ago

#47 - Add USR code to Grid class

Issue - State: open - Opened by prcurran almost 6 years ago
Labels: enhancement

#46 - Documentation fixes

Issue - State: closed - Opened by prcurran almost 6 years ago - 3 comments

#45 - Just tiny adjustments

Pull Request - State: closed - Opened by pslacerda almost 6 years ago - 1 comment

#44 - Review Docking API structure

Issue - State: closed - Opened by prcurran almost 6 years ago

#43 - Extract_best_volume not giving target volume

Issue - State: open - Opened by prcurran almost 6 years ago - 1 comment
Labels: bug

#42 - Setup.py, Dependencies

Issue - State: open - Opened by BThomasStorm about 6 years ago - 8 comments
Labels: bug

#41 - Update install instructions

Pull Request - State: closed - Opened by pslacerda about 6 years ago - 1 comment

#40 - AttributeError: '_Optimiser' object has no attribute 'top_island'

Issue - State: open - Opened by Cradoux about 6 years ago
Labels: bug

#39 - trim down unnecessary dependencies

Issue - State: open - Opened by prcurran about 6 years ago - 3 comments
Labels: good first issue

#38 - Docs: Expand the project description

Issue - State: closed - Opened by prcurran about 6 years ago - 1 comment
Labels: enhancement

#37 - Calculation from_protein and from_pdb not working on Windows

Issue - State: closed - Opened by prcurran about 6 years ago - 1 comment
Labels: bug, help wanted

#36 - Add a "result.tractability_score" function

Issue - State: closed - Opened by Cradoux about 6 years ago
Labels: enhancement

#35 - Calculate from PDB code

Issue - State: closed - Opened by Cradoux about 6 years ago - 2 comments
Labels: enhancement

#34 - Allow buriedness grid to be reused if multiple calculations run from same calculation.runner object

Issue - State: closed - Opened by Cradoux about 6 years ago - 1 comment
Labels: enhancement

#33 - Handle different licence types

Issue - State: closed - Opened by Cradoux about 6 years ago - 2 comments
Labels: enhancement

#32 - _GridEnsemble class in grid_extension

Pull Request - State: closed - Opened by mihaelasmilova about 6 years ago

#31 - Result.score(`ccdc.protein.Protein`) not behaving as expected

Issue - State: closed - Opened by prcurran about 6 years ago - 4 comments
Labels: bug

#30 - Write Hotspot v0.7 paper

Issue - State: closed - Opened by prcurran about 6 years ago - 2 comments

#29 - Virtual Screening API

Issue - State: closed - Opened by prcurran about 6 years ago - 2 comments
Labels: enhancement

#28 - Mihaela

Pull Request - State: closed - Opened by mihaelasmilova about 6 years ago

#27 - Python 3 compatibility

Issue - State: closed - Opened by prcurran about 6 years ago - 1 comment
Labels: bug

#26 - Support conda installation

Issue - State: open - Opened by prcurran about 6 years ago - 1 comment
Labels: enhancement

#25 - Assigning grid values

Issue - State: closed - Opened by prcurran about 6 years ago - 2 comments
Labels: enhancement

#24 - Reduce memory usage from extractor

Issue - State: closed - Opened by Cradoux about 6 years ago - 1 comment
Labels: enhancement, wontfix

#23 - bug/21 fix completed

Pull Request - State: closed - Opened by prcurran about 6 years ago

#22 - GOLD extension module

Issue - State: closed - Opened by prcurran about 6 years ago - 1 comment
Labels: duplicate

#20 - Supplying list of cavities returns to .from_protein() returns unexpected results

Issue - State: closed - Opened by Cradoux about 6 years ago - 2 comments
Labels: bug

#19 - "seed" method of Exctrator fails with large target volume

Issue - State: closed - Opened by Cradoux about 6 years ago - 1 comment
Labels: bug

#18 - Enhancement/17

Pull Request - State: closed - Opened by prcurran about 6 years ago

#17 - PharmacophoreModel from Overlaid ligands

Issue - State: closed - Opened by prcurran about 6 years ago - 1 comment
Labels: enhancement

#16 - Update wiki

Issue - State: closed - Opened by prcurran about 6 years ago

#15 - Pharmacophore doesn't need two public classes

Issue - State: closed - Opened by Cradoux about 6 years ago
Labels: enhancement

#14 - Hotspot_result.get_histogram() should be split into two functions

Issue - State: closed - Opened by Cradoux about 6 years ago - 1 comment
Labels: enhancement

#13 - CSD Python API dependency in setup.py

Issue - State: closed - Opened by mihaelasmilova about 6 years ago - 1 comment

#12 - Score ccdc.cavity.Cavity instance

Issue - State: open - Opened by prcurran over 6 years ago
Labels: enhancement

#11 - optimisation of _Sampler settings

Issue - State: closed - Opened by prcurran over 6 years ago - 1 comment
Labels: enhancement

#10 - parallelisation of _Sampler

Issue - State: closed - Opened by prcurran over 6 years ago - 1 comment
Labels: enhancement, wontfix

#9 - merge back

Pull Request - State: closed - Opened by prcurran over 6 years ago

#8 - Multiple Hotspots - Only one is zipped and loaded by pymol script

Issue - State: closed - Opened by Cradoux over 6 years ago - 1 comment

#7 - Pymol files need to handle missing charged grids

Issue - State: closed - Opened by Cradoux over 6 years ago - 1 comment

#5 - Pymol results file need absolute paths

Issue - State: closed - Opened by Cradoux over 6 years ago - 2 comments

#4 - io.HotspotReader from zip file

Issue - State: closed - Opened by Cradoux over 6 years ago - 1 comment

#3 - Build Documentation

Issue - State: closed - Opened by Cradoux almost 7 years ago - 2 comments

#2 - Prepare scripts for Python 3

Issue - State: closed - Opened by Cradoux almost 7 years ago - 1 comment

#1 - Allow SuperStar calculations to be run in parallel

Issue - State: closed - Opened by Cradoux almost 7 years ago - 1 comment
Labels: enhancement