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uibcdf
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OpenPharmacophore
An open library to work with pharmacophores.
https://www.uibcdf.org/OpenPharmacophore
MIT License
32
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10
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openpharmacophore.molecular_systems.exceptions.DifferentNumAtomsError: Ligand contains 27 atoms, while smiles contains 40 atoms
#86
JeongSooNa
opened
2 weeks ago
0
openpharmacophore is not "open"
#85
orgw
closed
7 months ago
0
conda -c uibcdf openpharmacophore
#84
mapengsen
opened
11 months ago
2
Fixed errors in documentation examples
#83
Daniel-Ibarrola
closed
1 year ago
0
Interactive widgets in documentation
#82
Daniel-Ibarrola
closed
1 year ago
1
Virtual screening with pharmacophores
#81
Daniel-Ibarrola
closed
1 year ago
0
Common Pharmacophore Finder
#80
Daniel-Ibarrola
closed
1 year ago
0
Updated documentation
#79
Daniel-Ibarrola
closed
1 year ago
1
Refactorization and optimizations
#78
Daniel-Ibarrola
closed
1 year ago
1
Refactorization and optimizations
#77
Daniel-Ibarrola
closed
1 year ago
0
Refactorization in process
#76
Daniel-Ibarrola
closed
1 year ago
0
Restructured Source Directory
#75
Daniel-Ibarrola
closed
1 year ago
1
Removed private tools module
#74
Daniel-Ibarrola
closed
1 year ago
0
Deleted data module
#73
Daniel-Ibarrola
closed
1 year ago
1
Fixing ligand bond orders
#72
Daniel-Ibarrola
closed
1 year ago
0
Ligand-based Pharmacophores
#71
Daniel-Ibarrola
closed
1 year ago
0
Ligand-receptor based pharmaocophore optmizations.
#70
Daniel-Ibarrola
closed
1 year ago
1
Rdkit to Mdtraj
#69
Daniel-Ibarrola
closed
1 year ago
0
Ligand-receptor based pharmacophore
#68
Daniel-Ibarrola
closed
1 year ago
0
Hydrophobic Pharmacophoric Points
#67
Daniel-Ibarrola
closed
1 year ago
0
Protein-ligand chemical features
#66
Daniel-Ibarrola
closed
1 year ago
0
Update documentation notebooks
#65
Daniel-Ibarrola
closed
1 year ago
0
Updated readme and dependencies.
#64
Daniel-Ibarrola
closed
1 year ago
1
Support for Python 3.8, 3.9, 3.10
#63
Daniel-Ibarrola
opened
1 year ago
0
Refactorization
#62
Daniel-Ibarrola
closed
1 year ago
0
Rendering as html the nglview.NGLWidget objects in the documentation
#61
dprada
closed
1 year ago
2
New unit tests
#60
Daniel-Ibarrola
closed
1 year ago
0
CI tests failing
#59
Daniel-Ibarrola
closed
1 year ago
1
Split test files and completed some tests
#58
Daniel-Ibarrola
closed
1 year ago
0
Structure based pharmacophore and protein-ligand interactions
#57
Daniel-Ibarrola
closed
1 year ago
2
Trajectories for testing
#56
Daniel-Ibarrola
opened
1 year ago
2
Missing, failing and slow tests.
#55
Daniel-Ibarrola
closed
1 year ago
0
Module to load data files
#54
Daniel-Ibarrola
closed
1 year ago
0
Ligand Based Pharmacophore
#53
Daniel-Ibarrola
opened
2 years ago
0
Add description to README
#52
Daniel-Ibarrola
opened
2 years ago
0
Improved Pharmacophore class
#51
Daniel-Ibarrola
closed
2 years ago
0
Pharmcophoric point extractor
#50
Daniel-Ibarrola
closed
2 years ago
1
Updated Zinc Module
#49
Daniel-Ibarrola
closed
2 years ago
1
Added tests. Fixed some bugs
#48
Daniel-Ibarrola
closed
2 years ago
0
What is a good way to generate Pharmacophores for a database ?
#47
abhik1368
closed
2 years ago
1
chembl_webresource_client from the UIBCDF channel
#46
dprada
closed
2 years ago
1
Missing Dependencies
#45
Daniel-Ibarrola
closed
2 years ago
0
Updating mechanism to work with dependencies
#44
dprada
closed
2 years ago
0
Updated requirements for meta.yaml. Fixes to virtual screening.
#43
Daniel-Ibarrola
closed
2 years ago
1
Fixed pyunitwizard init file
#42
Daniel-Ibarrola
closed
2 years ago
1
Removing UIBCDF_stdlib from dependencies
#41
dprada
closed
2 years ago
0
Custom Exceptions. ROC and Enrichment plot
#40
Daniel-Ibarrola
closed
2 years ago
0
Adding to the html documentation the ribbon 'Fork me on GitHub'
#39
dprada
closed
2 years ago
1
Updated Documentation
#38
Daniel-Ibarrola
closed
2 years ago
0
Git tag
#37
hadim
opened
2 years ago
5
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