cole-group FEgrow issues

cole-group / FEgrow

An Open-Source Molecular Builder and Free Energy Preparation Workflow

https://cole-group.github.io/FEgrow/

MIT License

115 stars 19 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Scoring issue

#78 chikitng opened 1 month ago
1
Update pylint.yml

#77 bieniekmateusz closed 2 months ago
0
Update CI.yml

#76 bieniekmateusz closed 2 months ago
0
74 R-atom matched broke constrained embed

#75 bieniekmateusz closed 2 months ago
1
rmol.generate_conformers problem

#74 Mengo-ye closed 1 month ago
13
Allow for fast generation of datasets using all-to-all option (#71)

#73 bieniekmateusz closed 2 months ago
1
Drop unwanted molecules

#72 velocirraptor23 opened 3 months ago
3
linkers + groupos

#71 velocirraptor23 closed 3 months ago
11
Py11 fegrow2

#70 bieniekmateusz closed 3 months ago
1
Daskify rlist

#69 bieniekmateusz closed 3 months ago
1
ChemSpace: Enamine search was searching through molecules with a low score

#68 bieniekmateusz closed 4 months ago
0
Scrambled conformers with cs.to_sdf

#67 bieniekmateusz closed 4 months ago
0
Chemspace building new molecules fails - linker and rgroups at the same time

#66 bieniekmateusz closed 4 months ago
2
Cli cleanup

#65 jthorton opened 8 months ago
3
CLI high throughput scoring

#64 jthorton closed 8 months ago
1
Is it possible to grow a peptide?

#63 amin-sagar closed 3 months ago
4
Linkers and RGroups are now dataframes - easier API access

#62 bieniekmateusz closed 10 months ago
0
Geometry optimisaiton fails for rings containing sulphur

#61 ven828 closed 10 months ago
5
The latest pytorch has a build version on conda-forge rather than the…

#60 bieniekmateusz closed 3 months ago
0
Present gnina "CNNAffinity->IC50" as Kd [nM] with pint-pandas

#59 bieniekmateusz closed 10 months ago
1
Cofactor in receptor

#58 ven828 opened 10 months ago
5
Issue with linker and r group selection in Jupyter tutorial

#57 dww100 closed 10 months ago
3
Qed plip

#56 BenCree opened 10 months ago
0
No Hs in RMS to avoid the wrong hydrogens being compared

#55 bieniekmateusz closed 10 months ago
0
Some R-groups end with many conformers that are identical - Symmetry Issue?

#54 bieniekmateusz opened 11 months ago
0
Wrong Conformer being removed during clashes check: bug introduced on 13/07

#53 bieniekmateusz closed 11 months ago
1
Keeping original scaffold

#52 bieniekmateusz closed 12 months ago
0
update HBD/HBA calc for Lipinski

#51 RPirie96 closed 11 months ago
0
added rdkit QED to .toxicity() and added PLIP interaction analysis

#50 BenCree closed 10 months ago
0
Saving MDAnalysis-readable .pdb files

#49 bieniekmateusz closed 1 year ago
0
paralelization and gnina

#48 velocirraptor23 closed 3 months ago
4
A growing vector splits the molecule into several components

#47 bieniekmateusz closed 1 year ago
0
Make more use of openmm pdbfile

#46 bieniekmateusz closed 1 year ago
0
We don't need the hydrogens.

#45 bieniekmateusz closed 1 year ago
0
Builder: growing not just from hydrogens

#44 bieniekmateusz closed 1 year ago
0
A scaffold: allow the use of a previously minimised structure as a starting scaffold by default.

#43 bieniekmateusz closed 1 year ago
0
ANI - exploded conformers

#42 bieniekmateusz closed 1 year ago
0
rmol.optimise_in_receptor does not do it in place

#41 bieniekmateusz closed 1 year ago
1
Wording: Wrong Atoms picking for building a molecule

#40 bieniekmateusz closed 1 year ago
0
Gnina error handling

#39 bieniekmateusz closed 1 year ago
1
library order

#38 bieniekmateusz closed 1 year ago
0
Single SDFs for libraries

#37 bieniekmateusz closed 1 year ago
0
Can't get good conformer

#36 juliaLopanskaia opened 1 year ago
2
Forgot to torun the method into a static method

#35 bieniekmateusz closed 1 year ago
0
Libraries initiated on request

#34 bieniekmateusz closed 1 year ago
0
CI matrix for pythons 3.8 to 3.10 inclusive

#33 bieniekmateusz closed 1 year ago
0
Asap smiles script example

#32 bieniekmateusz closed 1 year ago
1
Compatibility with openff 0.11 and above

#31 bieniekmateusz closed 1 year ago
0
'Atom' object has no attribute 'element' (use_ani=True)

#30 jeeberhardt closed 1 year ago
0
SetPositions error when optimising ligand in receptor

#29 jeeberhardt closed 1 year ago
2