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mms-fcul
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PypKa
A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
https://pypka.readthedocs.io/en/latest/
GNU Lesser General Public License v3.0
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Error during use
#23
groponp
opened
6 days ago
2
Ligand pka
#22
thegorilla10
closed
1 month ago
2
libgfortran4 no longer supported
#21
jcrozum
opened
2 months ago
0
Availability on Mac OS?
#20
LifeWorks
closed
9 months ago
1
Create Titration curve from CLI
#19
jgnseq
closed
9 months ago
0
Titration curve from CLI
#18
jgnseq
closed
11 months ago
0
C-ter not the last column when asking for a titration_output from cli
#17
jgnseq
opened
11 months ago
0
Add titration curve output to cli also
#16
jgnseq
closed
9 months ago
0
Inquiry about the pKa CSV file in pKPDB
#15
honglean
closed
1 year ago
5
Using ffid flag to change the charge set
#14
FrederikGoetz
opened
3 years ago
3
Allow MD structures with non-titrating termini
#13
pedrishi
closed
3 years ago
0
Fix duplicated Hydrogen atoms on output structures
#12
pedrishi
closed
3 years ago
0
Bump urllib3 from 1.26.3 to 1.26.4
#11
dependabot[bot]
closed
3 years ago
1
major refactoring; updated docs; formatted with isort & black;
#10
pedrishi
closed
3 years ago
0
Reimplement debug and log modes with logging
#9
pedrishi
opened
3 years ago
0
Calculate isoelectric point
#8
pedrishi
closed
3 years ago
0
updated configs to leave out variables containing ctypes
#7
pedrishi
closed
3 years ago
0
Problems about the mc module upon installation
#6
shaoqx
closed
3 years ago
6
No radius record for atoms
#5
toontun
closed
3 years ago
6
Dealing with Multiple Chains without the chain index
#4
shaoqx
closed
4 years ago
3
Problem with N-terminal in the Amber format
#3
shaoqx
closed
4 years ago
2
Installation cannot find mc
#2
xiki-tempula
closed
4 years ago
4
new function: getTotalTitrationCurve, getTitrationCurve taking into account the total charge
#1
pedrishi
closed
3 years ago
0