issues
search
bioexcel
/
biobb_chemistry
Biobb_chemistry is the Biobb module collection to perform chemistry over molecular dynamics simulations.
https://mmb.irbbarcelona.org/biobb/
Apache License 2.0
4
stars
1
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Add timeout and parameter to control conformer generation effort
#10
PabloNA97
closed
1 month ago
3
Simultaneous use of -h and -p flags produces unexpected behaviour
#9
PabloNA97
closed
1 month ago
4
Missing Format Options in call to openbabel cause unexpected behaviour
#8
PabloNA97
closed
1 month ago
3
Update babel_add_hydrogens.py
#7
amjjbonvin
closed
8 months ago
0
adding hydrogens ignores the pH option
#6
amjjbonvin
closed
3 months ago
8
Include faster options to generate 3D coordinates with OpenBabel for larger virtual screenings
#5
PabloNA97
closed
1 year ago
3
ambertools.reduce_add_hydrogens
#4
etweisberg
closed
2 years ago
3
biobb_babel_xxx: set default pH to 7.0 Adjust min/max to 0/14
#3
jlgelpi
closed
3 years ago
2
Include the ability for acpype to determine the charge of ligand
#2
DomFijan
closed
3 years ago
1
AcpypeParamsGMX not working without properties basename defined
#1
adamhospital
closed
4 years ago
0