Skip to content

Latest commit

 

History

History
54 lines (31 loc) · 1.62 KB

elaboration_scripts.md

File metadata and controls

54 lines (31 loc) · 1.62 KB
Raw

Elaboration pipelines

For full details see Read the Docs

Fragmenstein

In fragment_elaboration_scripts.fragmenstein_merge_sw_place is the old script to run Fragmenstein on a PDB file and SDF hits, merge them, find analogues via SmallWorld and place them in the PDB. It is now fully incorporated into Fragmenstein.

For more :octocat::Fragmenstein

Fragment network

🚧 Clean-up

Arthorian quest

See :octocat::Arthorian quest

🚧 Repo under construction

Filtering

🚧 Clean-up

CoPriNet

See :octocat::CoPriNet

Predict the price for a compound.

🚧 hunt down API code

OE ROCS

This task has three parts:

  1. Subsetting of Enamine BB, see below.
  2. Conformer generation with OE Omega.
  3. FastROCS with the conformers, or OE ROCS GUI derp around.

In :octocat:: Functional-subsets-of-Enamine-BB Enamine BB is split into functional subsets. Due to size, the OE Omega conformers are not included.

These are generated with oe_confomer_gen.py, which is a bit more than a wrapper for OE Omega.

🚧 Copy 2 & 3 off cluster

🚧 Hunt down the fluorescent subset!