Issues
- 1
try rdkit's ETKDG
#8 opened by UnixJunkie - 2
create a pip installer?
#9 opened by UnixJunkie - 1
add verbose option
#12 opened by UnixJunkie - 3
factorize code more
#14 opened by UnixJunkie - 0
- 0
optional alignment by crippen contribs
#15 opened by UnixJunkie - 3
go for heavy atom only RMSD?
#11 opened by UnixJunkie - 0
add visualize option
#13 opened by UnixJunkie - 1
paralellize on a per molecule basis
#10 opened by UnixJunkie - 1
proper parsing of CLI args
#6 opened by UnixJunkie - 1
faster rmsd pruning
#5 opened by UnixJunkie - 2
- 1
for visualization purposes: it is best if all conformers are superposed to the first one
#4 opened by UnixJunkie - 1
add proper CLI parsing
#2 opened by UnixJunkie - 4
parallelize at molecule granularity level
#1 opened by UnixJunkie