User contributions for Omailhot

22 September 2023

• 20:1020:10, 22 September 2023 diff hist +171‎ m Olivier's way of computing novelty ‎No edit summary current

21 September 2023

• 01:1201:12, 21 September 2023 diff hist −1‎ Olivier's way of computing novelty ‎No edit summary

20 September 2023

• 21:4221:42, 20 September 2023 diff hist +2,034‎ N Olivier's way of computing novelty ‎ Created page with "This is my lazy way of doing novelty calculations. '''Step 0: source my environment''' All I'm developing is part of a single Python package called bksltk (BKS-lab Toolkit). So just source my Python environment on gimel2 (or other gimelX which has Python3) and you'll have access to everything: source /nfs/home/omailhot/pyenv_source.sh Eventually the package will be better documented (and probably integrated into pydock). '''Step 1: get all knowns from ChEMBL''' H..."

27 January 2023

• 23:5423:54, 27 January 2023 diff hist +198‎ Interactive ligands visualizer ‎No edit summary current
• 23:1723:17, 27 January 2023 diff hist +1,103‎ Interactive ligands visualizer ‎No edit summary
• 22:3722:37, 27 January 2023 diff hist +82‎ Interactive ligands visualizer ‎No edit summary

20 January 2023

• 23:1223:12, 20 January 2023 diff hist +119‎ Interactive ligands visualizer ‎No edit summary
• 23:0723:07, 20 January 2023 diff hist +153‎ Interactive ligands visualizer ‎No edit summary
• 23:0423:04, 20 January 2023 diff hist +5‎ Interactive ligands visualizer ‎No edit summary
• 23:0423:04, 20 January 2023 diff hist +26‎ Interactive ligands visualizer ‎No edit summary
• 23:0323:03, 20 January 2023 diff hist 0‎ N File:Mor zoom example.gif ‎No edit summary current
• 22:5222:52, 20 January 2023 diff hist +625‎ Interactive ligands visualizer ‎No edit summary
• 22:4522:45, 20 January 2023 diff hist +1,189‎ Interactive ligands visualizer ‎No edit summary
• 22:2122:21, 20 January 2023 diff hist +247‎ Interactive ligands visualizer ‎No edit summary
• 22:1922:19, 20 January 2023 diff hist 0‎ N File:Chembl mor3.png ‎No edit summary current
• 22:1922:19, 20 January 2023 diff hist 0‎ N File:Chembl mor2.png ‎No edit summary current
• 22:1922:19, 20 January 2023 diff hist 0‎ N File:Chembl mor1.png ‎No edit summary current
• 21:5421:54, 20 January 2023 diff hist −1‎ Interactive ligands visualizer ‎No edit summary
• 21:5321:53, 20 January 2023 diff hist 0‎ N File:Chemspace vis example.gif ‎No edit summary current
• 00:4300:43, 20 January 2023 diff hist +37‎ Interactive ligands visualizer ‎No edit summary
• 00:4000:40, 20 January 2023 diff hist 0‎ N File:Chemspace vis example1.png ‎No edit summary current
• 00:3800:38, 20 January 2023 diff hist +1,532‎ N Interactive ligands visualizer ‎ Created page with "I (Olivier) put together this interactive visualizer to make sure that I don't miss out some chemotypes when coming up with actives at the start of a retrospective campaign. Starting from a downloaded ChEMBL CSV file for a list of ligands, images of each molecule are generated with RDKit and a text file with filtered Smiles is generated. You then need to compute the ECFP fingerprints on Gimel from that file (see below), and then a generated script will show an interactiv..."