add: merging of mol2 files w/ atom deletion & bond formation#273

Merged

eljost merged 9 commits intomasterfrom merge-mol2

Nov 8, 2023

+3,129-66

Commits on Oct 25, 2023

add: merging of mol2 files w/ atom deletion & bond formation
Johannes Steinmetzer
committed
fix: sort del indices & use updated ids for new bonds
Johannes Steinmetzer
committed
add: incrementing subst_id in dict2 in mol2 merging
Johannes Steinmetzer
committed

Commits on Oct 26, 2023

add: radii_offset for HardSphere calculator
Johannes Steinmetzer
committed

Commits on Nov 1, 2023

fix: index handling in merge.py was faulty and happy Bday PS
Johannes Steinmetzer
committed

Commits on Nov 2, 2023

fix: molecule merging is now more robust
Johannes Steinmetzer
committed
fix: merge_mol2 tests were lacking 'this_dir'
Johannes Steinmetzer
committed

Commits on Nov 8, 2023

mod: updated comments & delete some commented out lines
Johannes Steinmetzer
committed
fix: indicate that test uses openbabel
Johannes Steinmetzer
committed