chemosim-lab/ProLIF issues and pull requests

#74 - return measurement

Pull Request - State: closed - Opened by jtwang1027 almost 2 years ago - 3 comments

#73 - Update SMARTS for HBAcceptor and Ligand, fix issue #68

Pull Request - State: closed - Opened by DrrDom almost 2 years ago - 9 comments

#71 - How to list interaction lengths with Prolif?

Issue - State: closed - Opened by Bio-Otto almost 2 years ago - 2 comments
Labels: enhancement

#70 - Backbone standardization using RDKit could modify the nature of the functional groups

Issue - State: open - Opened by josevlibera2010 almost 2 years ago
Labels: enhancement

#69 - Standardization using RDKit does not converge for very long segment of proteins

Issue - State: open - Opened by josevlibera2010 almost 2 years ago - 3 comments

#68 - Problems of determination of ligand-protein interactions

Issue - State: closed - Opened by GuzelMinibaeva almost 2 years ago - 4 comments
Labels: enhancement

#67 - Prolif is not working independently of the Operating System on some PDB files.

Issue - State: closed - Opened by Bio-Otto almost 2 years ago - 2 comments

#65 - Find interaction vector for aromatic interactions.

Issue - State: closed - Opened by noahharrison64 almost 2 years ago - 2 comments

#64 - LigNetwork does not show interactions

Issue - State: closed - Opened by andresilvapimentel almost 2 years ago - 2 comments

#63 - ProLIP instalation on colab

Issue - State: closed - Opened by andresilvapimentel almost 2 years ago - 3 comments

#62 - Interaction descriptions

Issue - State: closed - Opened by andresilvapimentel almost 2 years ago - 2 comments

#61 - AtomValenceException when running prolif.Molecule.from_mda(u)

Issue - State: closed - Opened by noahharrison64 about 2 years ago - 2 comments

#60 - lignetwork with docked structures (pdbqt).

Issue - State: closed - Opened by noorikhalifa about 2 years ago - 2 comments

#59 - Residue numbering

Issue - State: closed - Opened by noahharrison64 about 2 years ago - 5 comments

#58 - Example code LigPlot for PPI

Issue - State: closed - Opened by blacktanktop about 2 years ago - 4 comments
Labels: bug, duplicate

#57 - Interactions with a Mg atom

Issue - State: closed - Opened by martutebon about 2 years ago - 1 comment
Labels: bug

#56 - how can i get the ligand atom id which have a interaction with pritein atom?

Issue - State: closed - Opened by CAODH about 2 years ago - 5 comments

#55 - Support for MOL2 files

Issue - State: closed - Opened by noahharrison64 about 2 years ago - 2 comments
Labels: documentation

#54 - Release 1.0.0

Pull Request - State: closed - Opened by cbouy about 2 years ago - 2 comments

#53 - how to save figures for Ligand Interaction Network?

Issue - State: closed - Opened by amir-tagh about 2 years ago - 2 comments

#52 - Howtorun?

Issue - State: closed - Opened by DDGmichigan about 2 years ago - 4 comments
Labels: documentation, question

#51 - LigNetwork for molecules with more than 1 residue

Issue - State: closed - Opened by misakadam97 about 2 years ago - 2 comments
Labels: bug, low-priority

#50 - Empty dataframe when using gro and xtc files

Issue - State: closed - Opened by DrrDom about 2 years ago - 1 comment

#49 - No ring containing this atom index was found in the given molecule ,

Issue - State: closed - Opened by SynchronyML about 2 years ago - 2 comments

#48 - Metal acceptor

Issue - State: closed - Opened by DrrDom over 2 years ago - 2 comments

#47 - Water bridge interaction

Issue - State: closed - Opened by ale94mleon over 2 years ago - 2 comments

#46 - Parallelization

Issue - State: closed - Opened by ale94mleon over 2 years ago - 5 comments
Labels: enhancement

#45 - Error on LigNetwork.from_ifp

Issue - State: closed - Opened by ale94mleon over 2 years ago - 2 comments

#44 - Error on fp.to_dataframe()

Issue - State: closed - Opened by ale94mleon over 2 years ago - 4 comments

#43 - Removing backbone seems to impact ionic interactions

Issue - State: closed - Opened by askusay over 2 years ago - 2 comments

#42 - Filter backbone-backbone interactions and not backbone-side chain interactions

Issue - State: closed - Opened by askusay over 2 years ago - 5 comments

#41 - Can ProLIF generate FP based on a Prot PDB and a Lig PDB?

Issue - State: closed - Opened by yipy0005 over 2 years ago - 2 comments

#40 - Saving the fp object

Issue - State: closed - Opened by ale94mleon over 2 years ago - 2 comments

#39 - releasing pip install now that mdanalysis 2.0 is out

Issue - State: closed - Opened by ankitvgupta over 2 years ago - 1 comment

#34 - Update Read the Docs configuration (automatic)

Pull Request - State: closed - Opened by readthedocs-assistant over 2 years ago

#33 - ligand protein interactions for trajectory with united atoms

Issue - State: closed - Opened by askusay over 2 years ago - 9 comments

#32 - Error related to vdwradii

Issue - State: closed - Opened by kadiliissaar over 2 years ago - 2 comments

#31 - Segmentation fault if convert RDKit Mol objects to prolif.Molecule

Issue - State: closed - Opened by DrrDom over 2 years ago - 2 comments

#30 - adjusting the Ligand Interaction Network plot

Issue - State: closed - Opened by alfredoq over 2 years ago - 1 comment

#29 - Can't install ProLif on COLAB

Issue - State: closed - Opened by hima111997 almost 3 years ago - 2 comments

#28 - Hydrogen bond not detected

Issue - State: closed - Opened by cbouy almost 3 years ago - 1 comment

#27 - Aminium (R3NH+) groups as HBDonor

Issue - State: closed - Opened by rwxayheee almost 3 years ago - 1 comment

#26 - PiStacking between RDKit structures

Issue - State: closed - Opened by rwxayheee almost 3 years ago - 1 comment

#25 - Guessing bonds from pdb file

Issue - State: closed - Opened by rwxayheee almost 3 years ago - 2 comments

#24 - Details about cationic and anionic interactions

Issue - State: open - Opened by soumyosen almost 3 years ago - 8 comments
Labels: documentation

#23 - Feedback review 1

Pull Request - State: closed - Opened by cbouy almost 3 years ago - 3 comments

#22 - Is it possible to get only sidechain-sidechain interaction fingerprint?

Issue - State: closed - Opened by soumyosen almost 3 years ago - 6 comments

#21 - how to save ligand protein network image

Issue - State: closed - Opened by erbb2 almost 3 years ago - 1 comment

#20 - Comparing fingerprints between trajectories

Issue - State: closed - Opened by erbb2 about 3 years ago - 5 comments

#19 - Preparation for v0.3.2

Pull Request - State: closed - Opened by cbouy about 3 years ago - 14 comments

#18 - Can't read the protein structure

Issue - State: closed - Opened by meddwl about 3 years ago - 2 comments

#17 - TypeError: 'float' object is not subscriptable

Issue - State: closed - Opened by pineappleK over 3 years ago - 8 comments

#16 - Version '0+unknown'

Issue - State: closed - Opened by cbouy over 3 years ago
Labels: bug, wontfix

#15 - Empty dataframe

Issue - State: closed - Opened by TheKipiDragon over 3 years ago - 33 comments

#14 - Fix issue #13: residues with resnumber=0

Pull Request - State: closed - Opened by cbouy over 3 years ago
Labels: bug

#13 - TypeError in resid.py

Issue - State: closed - Opened by minimori over 3 years ago - 4 comments
Labels: bug

#6 - Standard installation through pip and conda

Issue - State: closed - Opened by cbouy over 3 years ago - 11 comments
Labels: enhancement

GitHub / chemosim-lab/ProLIF issues and pull requests