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Improve implementations of new bond formations between Ports #42
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enhancementNew feature or requestNew feature or requestplanned-featureChanges or additons which are planned by the developer(s)Changes or additons which are planned by the developer(s)
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timbernat
opened on May 29, 2025
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- bonding.substitution : implement capping such that newly-inserted atoms in cap groups are appended to the list of atom ids, rather than mixed in (i.e. reimplement hydrogenate_mol_ports and saturate_ports to preserve initial atom order via Chem.rdmolops.RenumberAtoms)
- Re-implement increase_bond_order to change bond in "one-shot" (rather than by iterating single-order upconversions). This would remove the need to relocate atom IDs by map number after each upconversion and would simplify sanitization
- Canonicalize alternate implementation of _increase_bond_order backend method
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enhancementNew feature or requestNew feature or requestplanned-featureChanges or additons which are planned by the developer(s)Changes or additons which are planned by the developer(s)