github/tutorials
1
1
Fork 0
mirror of https://github.com/tevang/tutorials.git synced 2026-04-03 00:19:39 -06:00
Code Issues Projects Releases Packages Wiki Activity
No description
60 commits 1 branch 0 tags 22 MiB
Find a file
Exact
Thomas Evangelidis ace2b0967e updated the headers to be written by dockprep.py to the new format 'HEADER ligand net charge ='.
2021-01-02 13:18:45 +01:00
.idea added new tutorial to visualize partial charges 2020-01-06 12:21:02 +01:00
2D_conformation_sampling image of network interpretations 2019-06-03 15:27:00 +02:00
Chemception_2D image of network interpretations 2019-06-03 15:27:00 +02:00
Chemical_Shift_back_calculation_from_MD added Chemical Shift reweighting tutorial. 2018-12-25 22:12:32 +01:00
compare_atomic_properties added new tutorial to visualize partial charges 2020-01-06 14:17:31 +01:00
create_alternative_protonations change -cmethod argument to --charge-method in dockprep.py 2020-12-31 14:35:08 +01:00
dockprep updated the headers to be written by dockprep.py to the new format 'HEADER ligand net charge ='. 2021-01-02 13:18:45 +01:00
Electrostatic_Potential_Globular_Protein typo corrections 2019-04-11 21:20:31 +02:00
mod_frcmod updaed ROC_curves 2019-10-20 15:25:54 +02:00
Morphing_Conformations updaed ROC_curves 2019-10-20 15:25:54 +02:00
Multilayer_Perceptron_Keras bug corrections 2020-12-31 13:58:00 +01:00
ROC_curves updated ROC_curves 2019-10-26 16:42:03 +02:00
show_ligand_interactions updaed ROC_curves 2019-10-20 15:25:54 +02:00
visualize_ECFP_fragments bug corrections 2020-12-31 13:58:00 +01:00
visualize_ligand_properties image of network interpretations 2019-06-03 15:27:00 +02:00
LICENSE Initial commit 2018-12-25 22:03:45 +01:00
Multilayer_Perceptron_Keras.tar.gz new scripts 2019-03-21 12:13:40 +01:00
README.md image of network interpretations 2019-06-03 15:27:00 +02:00

README.md

I will gradually open source and publish various scripts and tutorials from my personal archive about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things related to Computational Chemistry and Drug Design.

Follow me on twitter or on LinkedIn to get regular updates.