From 9d0525311e073c14c4ab681c140b12a43a4b7d67 Mon Sep 17 00:00:00 2001 From: dominiquesydow Date: Wed, 22 Jul 2020 17:25:55 +0200 Subject: [PATCH] Fix typo --- notebooks/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/notebooks/README.md b/notebooks/README.md index 4aeb5971..36bed4a4 100644 --- a/notebooks/README.md +++ b/notebooks/README.md @@ -39,7 +39,7 @@ This notebook contains the code that was used to analyze the most common fragmen The fragment library resulting from the KinFragLib fragmentation procedure comprises of about 3000 fragments. Ultimately, we want to demonstrate how this library can be used for recombining ligands. Before this can be done, we need to address two considerations: -1. Filter for fragments that are not useful in a recombination, i.e. duplicates, fragments in pool X, fragments without dummy atoms, and fragments with dummy atoms only connecting to pool X. Also remove all AP fragments that show no hydrogen bond donors and acceptors (not hinge-like). +1. Remove all fragments that are not useful in a recombination, i.e. duplicates, fragments in pool X, fragments without dummy atoms, and fragments with dummy atoms only connecting to pool X. Also remove all AP fragments that show no hydrogen bond donors and acceptors (not hinge-like). 2. Select a diverse set of fragments (per subpocket) for recombination to (i) save computational cost and (ii) avoid recombination of highly similar fragments. ## 4. Combinatorial library