Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / hesther/espsim issues and pull requests

#33 - Origin of Normalisation Factors

Issue - State: closed - Opened by matthewtoholland about 2 months ago - 4 comments

#32 - Erorr when installing from PIP

Issue - State: open - Opened by khoroshyy 2 months ago - 2 comments

#31 - Origin of Pre-Computed Co-efficients

Issue - State: closed - Opened by matthewtoholland about 1 year ago - 6 comments

#30 - RESP Charges

Issue - State: open - Opened by arakelov-vahram over 1 year ago - 1 comment

#29 - updated email + added tag

Pull Request - State: closed - Opened by hesther over 1 year ago

#28 - Addition of EspalomaCharge method

Pull Request - State: closed - Opened by KyllenD over 1 year ago - 1 comment

#27 - substructure similarity

Issue - State: open - Opened by yufengwhy over 1 year ago - 1 comment

#26 - Setting number of cores to use

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

#25 - Reset logging level after "resp" and "psi4" imports.

Pull Request - State: closed - Opened by CMargreitter over 2 years ago - 1 comment

#24 - ML partial charges

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

#23 - how to generate figure 10

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

#21 - Fails to install

Issue - State: open - Opened by rbf22 over 2 years ago - 4 comments

#20 - When viewing aligned conformations how to select the best aligned?

Issue - State: open - Opened by noahharrison64 over 2 years ago - 2 comments

#19 - Package versions not included in environment.yml file

Issue - State: open - Opened by noahharrison64 over 2 years ago - 3 comments

#18 - argument correction

Pull Request - State: closed - Opened by magattaca over 2 years ago - 2 comments

#17 - Added random seeds to functions

Pull Request - State: closed - Opened by fredtony over 2 years ago - 5 comments

#16 - Stochastic results

Issue - State: closed - Opened by fredtony over 2 years ago - 1 comment

#15 - Git tag or pypi release

Issue - State: open - Opened by hadim over 2 years ago - 10 comments

#14 - added links

Pull Request - State: closed - Opened by hesther over 2 years ago

#13 - check for explicit hydrogens

Pull Request - State: closed - Opened by hesther almost 3 years ago

#12 - import model

Issue - State: closed - Opened by gpwood about 3 years ago - 2 comments

#11 - bugfix package date for ML model

Pull Request - State: closed - Opened by hesther about 3 years ago

#10 - Trouble while installing in Google Colab

Issue - State: closed - Opened by 1heman about 3 years ago - 5 comments

#9 - ML model

Pull Request - State: closed - Opened by hesther about 3 years ago

#8 - ESP similarity formala intuition

Issue - State: open - Opened by PigUnderRoof about 3 years ago - 4 comments

#7 - DM21 integration

Issue - State: open - Opened by PigUnderRoof about 3 years ago - 2 comments

#6 - Psi4 error

Issue - State: closed - Opened by PigUnderRoof about 3 years ago - 3 comments

#5 - conda pakage

Issue - State: open - Opened by tsenapathi about 3 years ago - 4 comments

#4 - Vectorizing `GaussInt`

Pull Request - State: closed - Opened by ljmartin about 3 years ago - 1 comment

#3 - New use case - comparison of docking poses

Issue - State: closed - Opened by Tonylac77 about 3 years ago - 3 comments

#2 - added shape score function and alignment without core functionality

Pull Request - State: closed - Opened by hesther about 3 years ago

#1 - Vectorizing `GaussianInt` speed up

Issue - State: closed - Opened by ljmartin over 3 years ago - 4 comments