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chemosim-lab
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ProLIF
Interaction Fingerprints for protein-ligand complexes and more
https://prolif.readthedocs.io
Apache License 2.0
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Getting error when calculating fingerprint
#155
Le-Phung-Hien
closed
1 year ago
3
Problem using the last version of Prolif
#154
xavgit
closed
1 year ago
5
Problem with visualizing the ligand with gromacs file
#152
yousefymohammad
closed
1 year ago
5
Barcode visualization
#151
AhmedHassanin-IPB
closed
1 year ago
2
Tutorials overhaul
#150
cbouy
closed
1 year ago
1
add py3dmol plot
#148
cbouy
closed
1 year ago
1
Add barcode plot
#147
cbouy
closed
1 year ago
1
Analyze Autodock Vina poses.
#146
Le-Phung-Hien
closed
1 year ago
2
Can interaction fingerprints indicate which residues are involved
#145
syedzayyan
closed
1 year ago
5
HBA/HBD not showing
#144
JenkeScheen
closed
1 year ago
4
Interaction Atom map
#143
cbouy
opened
1 year ago
0
Investigate possible use of InteractionDrawer as an alternative to LigNetwork
#142
cbouy
opened
1 year ago
0
Problem with computing PLIFS from docking results
#140
Sumbul1631
closed
1 year ago
1
Plotting interaction graphs from docking results
#139
Sumbul1631
closed
1 year ago
1
Get the following error when I try and run a fingerprint calculation
#138
HannibaltheArrow
closed
1 year ago
6
Plotting ligand interaction network from molecular docking results.
#137
Sumbul1631
closed
1 year ago
4
Fix pickle properties for Windows
#135
cbouy
closed
1 year ago
1
Docked structure in SMINA problems
#134
syedzayyan
closed
1 year ago
5
Unable to get coloured graph.
#133
varundewaker
closed
1 year ago
7
/RDKit.py:990: UserWarning: The standardization could not be completed within a reasonable number of iterations
#132
H-EKE
closed
1 year ago
2
Documentation redirects to unreleased master branch instead of latest release
#131
cbouy
closed
1 year ago
1
Count fingerprint
#129
cbouy
closed
1 year ago
1
Swap mp backend and update interaction parameters easily
#128
cbouy
closed
1 year ago
1
Ignore backbone for protein
#127
cbouy
closed
1 year ago
0
Command line
#126
cbouy
opened
1 year ago
0
Account for resonance forms during substructure search
#125
cbouy
opened
1 year ago
0
Count fingerprint
#124
cbouy
closed
1 year ago
0
Tutorials improvements
#123
cbouy
closed
1 year ago
0
Export to "flareplot"
#122
cbouy
opened
1 year ago
0
LigNetwork improvements
#121
cbouy
closed
1 year ago
0
Include "barcode" plot in codebase
#120
cbouy
closed
1 year ago
0
Include py3Dmol script in codebase
#119
cbouy
closed
1 year ago
0
Pass interaction parameters to `Fingerprint` at initialization
#118
cbouy
closed
1 year ago
0
Change multiprocessing backend
#117
cbouy
closed
1 year ago
0
Interactions with metadata
#116
cbouy
closed
1 year ago
1
Hints to use the visualization section of the documentation in the case of "Working with docking poses instead of MD simulations"
#115
xavgit
closed
1 year ago
2
Maintenance improvements
#114
cbouy
closed
1 year ago
1
Rene hamburger1993 patch 1
#113
ReneHamburger1993
closed
1 year ago
3
fp.to_dataframe(return_atoms=True,drop_empty=True) still slow
#112
ReneHamburger1993
closed
1 year ago
1
fp.run error when try docking pose with PDBQT File
#111
Thanh-An-Pham
closed
1 year ago
8
speed issue with fp.run()
#110
JenkeScheen
closed
1 year ago
7
error with charged ligand
#109
gokulalgates
closed
1 year ago
1
rdkit-pypi replaced by rdkit on pypi
#108
IAlibay
closed
1 year ago
6
FP.run_from_iterable() give error of incomplete pickle to calculate fingerprint protein-ligand complex from docking simulation.How to solve this error in
#103
ravishankar1307
closed
1 year ago
3
Add CodeQL workflow for GitHub code scanning
#102
lgtm-com[bot]
closed
1 year ago
1
The `elements` attribute is required for the RDKitConverter but is not present in this AtomGroup. Please refer to the documentation to guess elements from other attributes or type `help(MDAnalysis.topology.guessers)`
#101
vvithurshan
closed
1 year ago
2
Formatting with black and isort
#100
cbouy
closed
1 year ago
1
Fix PDBQT supplier
#99
cbouy
closed
1 year ago
1
Fix pi stacking
#98
cbouy
closed
1 year ago
1
Pi-stacking fix
#97
cbouy
closed
1 year ago
1
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