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Ghecom parsing fix #74

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9ba02b0
updated to v106 NO_JIRA
dlowe-data-chem Feb 27, 2024
6752ec7
Update instructions.txt NO_JIRA
dlowe-data-chem Feb 27, 2024
8b918c2
added missing yaml file plus formatting changes NO_JIRA
dlowe-data-chem Feb 28, 2024
ea331cf
Add environment.yaml file NO_JIRA
dlowe-data-chem Feb 28, 2024
dcec3e4
removed tabs from files NO_JIRA
dlowe-data-chem Feb 28, 2024
45827c2
confirming yaml file NO_JIRA
dlowe-data-chem Feb 28, 2024
3ae1dc9
updated setup.py NO_JIRA
dlowe-data-chem Feb 29, 2024
9f9e7b2
updated instructions NO_JIRA
dlowe-data-chem Feb 29, 2024
a780d10
updated environment.yaml NO_JIRA
dlowe-data-chem Mar 12, 2024
6fc5795
Updated environment.yaml file NO_JIRA
dlowe-data-chem Mar 21, 2024
c76114f
Update environment.yaml
dlowe-data-chem Apr 23, 2024
400a4b2
Remove requirement for tensorflow - gets installed with CSD Python AP…
ijbruno Sep 16, 2024
ee1ab0d
Adjust test for available multiprocessors so it includes full range N…
ijbruno Sep 17, 2024
bbce40e
Retain results of Ghecom and interin MOL2 file DBT-1540
ijbruno Sep 17, 2024
bb40389
Control retention of intermediate files via command line option. DBT-…
ijbruno Sep 17, 2024
d1d9b39
Document retention of intermediate files via command line option. DBT…
ijbruno Sep 17, 2024
f6fad98
Remove unnecessary JSON data items and adjust resource URL. DBT-1541
ijbruno Sep 18, 2024
1dad0b1
Output author residue IDs in hotspots JSON file rather than sequence …
ijbruno Oct 21, 2024
02b81a0
Remove writing of protein to MOL2 file; deemed unecessary and address…
ijbruno Oct 22, 2024
9fe01a9
fix deprecation issue (NO_JIRA)
jasonccole Oct 23, 2024
1e52495
Fix deprecation issues and warnings (NO_JIRA)
jasonccole Oct 23, 2024
9a33f3e
Remove redundant option to retain MOL2 file following fix to workarou…
ijbruno Oct 23, 2024
40c1ee1
Use categorical labels to annotate residues and integer scores. DBT-1538
ijbruno Oct 24, 2024
6ba605f
add code to write out pymol labels for surface hotspots (NO_JIRA)
jasonccole Nov 7, 2024
0b7167f
Merge branch 'biochemgraph_feedback' into add_surface_hotspots_to_pym…
jasonccole Nov 7, 2024
b7faa22
Merge pull request #1 from ccdc-opensource/add_surface_hotspots_to_py…
ijbruno Nov 7, 2024
2601b31
run with Ghecom on windows if available (NO_JIRA)
jasonccole Nov 8, 2024
a0f8e21
tidy up a little (NO_JIRA)
jasonccole Nov 8, 2024
88c2e7b
New API has a differnt SWIG so bindings have changed (NO_JIRA)
jasonccole Nov 8, 2024
68e2199
Merge pull request #2 from ccdc-opensource/windows_ghecom
jasonccole Nov 8, 2024
778ac13
Merge pull request #3 from ccdc-opensource/bcg_support_latest_api
jasonccole Nov 8, 2024
b2c30bc
Merge branch 'master' into biochemgraph_feedback (NO_JIRA)
jasonccole Nov 8, 2024
b5b4b73
Give Ghecom output file a name based on PDB ID if known NO_JIRA
ijbruno Feb 4, 2025
40e6068
Adjust labels used for annotation of residues DBT-1538
ijbruno Feb 4, 2025
644713d
Update contact information and instructions for this version NO_JIRA
ijbruno Feb 5, 2025
ec75193
Merge branch 'master' into v106_EBI
ijbruno Feb 5, 2025
66c1525
Merge pull request #4 from ccdc-opensource/v106_EBI
ijbruno Feb 5, 2025
9d2b3f6
Merge pull request #5 from ccdc-opensource/biochemgraph_feedback
ijbruno Feb 10, 2025
fdc386d
Update version numbers, contact details and instructions DBT-1630
ijbruno Feb 11, 2025
3e419f2
Update instructions in README file DBT-1535
ijbruno Feb 11, 2025
c0e6f1b
Merge pull request #7 from ccdc-opensource/update_version
ijbruno Feb 11, 2025
358cb17
Fixed ghecom results parsing NO_JIRA
dkondin-ccdc Feb 25, 2025
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