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EPiCs-group
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obelix
An automated workflow for generation & analysis of bidentate ligand containing complexes
https://epics-group.github.io/obelix/
GNU General Public License v3.0
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Write the 2nd Lamda function that matches the data through Exp_ID
#35
Selkubi
opened
4 days ago
0
GitHub actions workflow to build and publish docs to github pages
#34
niketagrawal
closed
3 days ago
0
Add workflow to automatically build and publish documentation on every new commit to main
#33
niketagrawal
closed
3 days ago
0
Remove local copy of chemspax source code
#32
niketagrawal
closed
1 week ago
6
Setup automated testing using GitHub Actions
#31
niketagrawal
closed
1 month ago
1
Integration test for descriptor calculation for various input types
#30
niketagrawal
closed
2 months ago
0
Conformer searching additions
#29
shariR1001
opened
2 months ago
0
Write a Lamda function that is triggered when data is uploaded to the S3 bucket
#28
Selkubi
opened
2 months ago
5
Integration tests for MACE descriptor workflow and descriptor calculation for different input types
#27
niketagrawal
closed
1 month ago
3
AWS S3-dynamoDB testing from DCC account
#26
Selkubi
opened
4 months ago
2
[TEST] Test descriptor_calculator for various input types
#25
akalikadien
closed
1 month ago
2
Update Readme with some tutorials of usage
#24
akalikadien
opened
6 months ago
0
[TEST] Test MACE - descriptors workflow
#23
akalikadien
closed
1 month ago
6
Remove chemspax folder from source tree
#22
niketagrawal
closed
1 week ago
1
Setup Continuous Integration (CI): Automated testing for pushes and pull requests
#21
niketagrawal
closed
1 month ago
3
Create an issue template to document test cases and scenarios
#20
niketagrawal
closed
6 months ago
1
Fixes for run_workflow and test_workflow
#19
akalikadien
closed
7 months ago
0
fix: chemspax path problems
#18
AdrianM0
closed
11 months ago
0
test_workflow ChemSpaX not functionalizing MACE structures
#17
NielsLem
closed
11 months ago
0
Fixed critical bug in DFTExtractor usage
#16
akalikadien
closed
11 months ago
0
Make extraction of donor atom lone pair population analysis more robust
#15
akalikadien
opened
11 months ago
0
Free ligand module
#14
akalikadien
closed
11 months ago
1
Updated documentation and testing
#13
akalikadien
closed
1 year ago
0
Extract (bidentate) ligand from the complex using the molecular_graph
#12
akalikadien
closed
11 months ago
1
Add buried volumes calculated including hydrogens to descriptors
#11
akalikadien
opened
1 year ago
0
Add charges of atoms connected to donor atoms to descriptors
#10
akalikadien
opened
1 year ago
0
Donor atom lone pair population analysis for .log files with 4th period elements as central atoms.
#9
aakolganov
closed
11 months ago
0
Fix error in boltzmann averaging for CREST output
#8
akalikadien
closed
1 year ago
0
Addition of wall_time and cpu_time to DFT descriptors, fixed issue with solvation in xtb utils
#7
Imme-su
closed
1 year ago
0
Fix error when using solvation for xtb-python in descriptor_calculator
#6
akalikadien
closed
1 year ago
0
Fix descriptor_calculator for CREST output
#5
akalikadien
closed
1 year ago
0
Add nickel to the list of metal centers
#4
aakolganov
closed
1 year ago
0
Doc and test
#3
AdrianM0
closed
1 year ago
0
Updated the molecular graph solution.
#2
AdrianM0
closed
1 year ago
2
Reworked descriptor calculator
#1
akalikadien
closed
1 year ago
0