chemosim-lab ProLIF issues

chemosim-lab / ProLIF

Interaction Fingerprints for protein-ligand complexes and more

https://prolif.readthedocs.io

Apache License 2.0

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issues

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Add interactions iterator

#210 cbouy closed 1 day ago
1
Save interaction atom number

#209 chenbq18 closed 2 days ago
1
bitvector

#208 Lili-Cao closed 2 days ago
6
Bump versions and switch to uv

#207 cbouy closed 3 days ago
1
Regex for parsing residues

#206 exs-cbouy opened 2 weeks ago
0
Handle edge case in `utils.py`

#205 amorehead closed 1 month ago
2
Ignoring interactions that occur below a certain threshold of the simulation frame in barcode plots

#204 elizagg closed 1 month ago
1
Hydrogen atom recognition problem

#203 williambrown3 closed 1 month ago
2
Fixing ligand connectivity on the fly

#202 asiomchen opened 2 months ago
1
plf.display_residues(protein_mol)

#196 milenamlakic closed 3 months ago
2
Interactions vs Time

#195 Anujkumarp closed 3 months ago
1
Random result of ifp?

#194 tom832 closed 5 days ago
3
Fix build test

#193 cbouy closed 3 months ago
1
Error when trying to use fp.to_dataframe() for a single PDB structure

#192 SampurnaM closed 3 months ago
2
New acceptor SMARTS for halogen bond

#190 asiomchen closed 3 months ago
3
Default halogen bond SMARTS ignores carbonyles

#189 asiomchen closed 3 months ago
0
Fix inclusion of tests in source dist

#188 exs-cbouy closed 4 months ago
1
Fingerprint fails on single frame trajectory

#187 nezix closed 4 months ago
1
Residue Numbers

#186 Anujkumarp closed 4 months ago
2
Saving interaction map / ligand network

#185 nezix opened 5 months ago
4
how can i filter the results of fp

#184 hima111997 closed 4 months ago
1
Getting blured plot of Interactions Fingerprint and 2-D Interactions network.

#183 Anujkumarp closed 5 months ago
3
Saving position of ligand interactor on metadata

#182 jparcon closed 4 months ago
2
TypeError: Fingerprint.to_dataframe() got an unexpected keyword argument 'return_atoms'

#181 theabhijitdn closed 6 months ago
2
Get dataframe with specific protein interactors (atoms instead of residues) as column headers

#180 jparcon closed 4 months ago
2
VdWContact with hydrophobic SMARTS

#179 Dan-Burns closed 6 months ago
1
Issue on page /source/modules/plotting.html barcode plot error

#178 crisslind closed 4 months ago
1
Empty Dataframe (no interaction detected warning) but fp object shows 11 interaction

#175 SampurnaM closed 6 months ago
2
Multiple Residues > 1 ligand?

#174 ONISniperOne closed 6 months ago
2
sns plotting hangs

#173 pipitoludovico closed 7 months ago
2
raise RunRequiredError( prolif.exceptions.RunRequiredError: Please run the fingerprint analysis before attempting to display results.

#169 tjrong123 closed 7 months ago
4
Run fingerprint over multiple conformations of the same molecule

#168 forcefield opened 7 months ago
2
Using compound names instead of pose number as X axis of interaction barcode.

#167 Le-Phung-Hien closed 7 months ago
1
fp.ifp[0].keys() does not return a list of keys

#165 forcefield closed 8 months ago
1
Interface to retrieve atoms in interactions

#164 forcefield closed 8 months ago
1
Saving interaction JS to file

#163 richardjgowers opened 8 months ago
1
Error import prolif

#162 groponp closed 9 months ago
2
Error tutorial files instalation on MacOs

#161 groponp closed 9 months ago
2
Intramolecular Pi-hbond between the N-H of a peptide bond and residues with pi systems

#159 DipBobDar closed 9 months ago
2
New interaction (Backbone NH-Pi )

#158 DipBobDar closed 9 months ago
2
Interaction fingerprint show only VdW interaction

#157 Le-Phung-Hien closed 9 months ago
5
Getting interaction barcode

#156 Le-Phung-Hien closed 9 months ago
1
Getting error when calculating fingerprint

#155 Le-Phung-Hien closed 9 months ago
3
Problem using the last version of Prolif

#154 xavgit closed 9 months ago
5
Problem with visualizing the ligand with gromacs file

#152 yousefymohammad closed 10 months ago
5
Barcode visualization

#151 AhmedHassanin-IPB closed 10 months ago
2
Tutorials overhaul

#150 cbouy closed 10 months ago
1
add py3dmol plot

#148 cbouy closed 10 months ago
1
Add barcode plot

#147 cbouy closed 10 months ago
1
Analyze Autodock Vina poses.

#146 Le-Phung-Hien closed 10 months ago
2