search

MDAnalysis / RDKitConverter-benchmark

Benchmark for the RDKitConverter's inferring of bond orders and charges
GNU General Public License v2.0
3 stars 0 forks source link

Run for MDAnalysis 2.5.0 #6

Open cbouy opened 2 months ago

cbouy commented 2 months ago

v2.5.0 introduced one change which should help with accuracy:

changed the sorting of heavy atoms when inferring bond orders and charges: previously only based on the number of unpaired electrons, now based on this and the number of heavy atom neighbors.