Fix issue #100 - #113

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chikitng wants to merge 18 commits into

cole-group:feature-new-tutorialsfrom

chikitng:fix-issue-100

Commits on Aug 8, 2025

Set default value of minimum_conf_rms to 0.5, not []
fjclark
committed
01476f2

Commits on Aug 9, 2025

Merge pull request #105 from cole-group/bugfix-minimum-conf-rms
bieniekmateusz
authored
7944ad0

Commits on Aug 18, 2025

Energy minimisation for any single conformer is now allowed to fail - with a warning.
bieniekmateusz
committed
cdb3d27

Commits on Aug 20, 2025

Commits on Aug 28, 2025

Allow freezing ligand atoms during the energy minimisation.
bieniekmateusz
committed
1ccef03
Explicit Optional
bieniekmateusz
committed
cc61547

Commits on Aug 29, 2025

Commits on Nov 4, 2025

nice-moved-badges-up
bieniekmateusz
committed
484735f
Merge pull request #110 from cole-group/nice-move-ci-badge-higher
bieniekmateusz
authored
8f0e795

Commits on Nov 5, 2025

Commits on Nov 10, 2025

Add files via upload
chikitng
authored
1e370a4