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45 Open 83 Closed
45 Open 83 Closed
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Issues list

Could validate_smirks fall back to an RDKit/OE backend instead of or addition to chemper?
#373 opened Nov 19, 2024 by lilyminium
1
Suggestion for client-server architecture improvements in Bespokefit.
#367 opened Oct 14, 2024 by hmacdope
Reproducing workflow from BespokeFit paper
#356 opened Jul 30, 2024 by aqemia-jasmin-guven
3
OpenFF Governing Board policy on BespokeFit maintenance and support
#350 opened Jun 3, 2024 by j-wags
Make docker container
#340 opened Apr 11, 2024 by hmacdope
@jthorton
6
Python 3.12 support
#335 opened Apr 9, 2024 by mattwthompson
3 of 7 tasks
Provide a simple path to retrieving cached datasets, or package them with BespokeFit enhancement New feature or request
#322 opened Feb 16, 2024 by j-wags
1
Automate running Psi4-based fits using default installation instructions
#305 opened Dec 4, 2023 by mattwthompson
5
bespokefit gives the torsion a worse fit than the OpenFF
#304 opened Dec 4, 2023 by xiki-tempula
19
Update installation docs
#298 opened Nov 14, 2023 by mattwthompson
2
About the way of adding more cpmds to an existing set
#297 opened Nov 6, 2023 by xiki-tempula
Optionally skip individual torsions when QC step fails enhancement New feature or request
#295 opened Oct 31, 2023 by mattwthompson
Error with linear angle during QC generation within a torsion drive
#294 opened Oct 31, 2023 by eva-not
2
fragmentation failed
#290 opened Oct 13, 2023 by xiki-tempula
7
Restart failed tasks
#289 opened Oct 5, 2023 by jthorton
Make BespokeFit continue running if there are connectivity rearrangements in only some fragments enhancement New feature or request
#282 opened Aug 4, 2023 by j-wags
Have connectivity rearrangement error give more informative report enhancement New feature or request
#281 opened Aug 4, 2023 by j-wags
Shutdown workers when not busy
#278 opened Aug 3, 2023 by jthorton
1
Switch to pytest-mock
#274 opened Jul 13, 2023 by jthorton
Introduce groups/collections/projects for a series of calculations
#273 opened Jul 13, 2023 by jthorton
Having Openeye installed with no license kills the server
#271 opened Jul 11, 2023 by jthorton
1
1
Efficient use of cluster resources
#268 opened Jun 15, 2023 by JuroDobias
1
Converting output to other formats?
#267 opened Jun 13, 2023 by qsabanes
3
sulfonamides stuck at the force balance step
#258 opened May 3, 2023 by xiki-tempula
1
Fit / Conformer Generation for Long Flexible Molecules external-dependencies
#255 opened Apr 26, 2023 by MaTiHo
1
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