File tree Expand file tree Collapse file tree 1 file changed +8
-0
lines changed
Expand file tree Collapse file tree 1 file changed +8
-0
lines changed Original file line number Diff line number Diff line change @@ -11,6 +11,10 @@ This folder contains scripts submitted by users or CCDC scientists for anyone to
1111
1212- A short script to generate conformers with some rudimentary analysis for a single molecule.
1313
14+ ## Conformer Filter Density
15+
16+ - A script to filter conformers based on a variety of torsion metrics.
17+
1418## Create CASTEP Input
1519
1620- Creates input files (` .cell ` and ` .param ` ) files for a given compound through Mercury.
@@ -19,6 +23,10 @@ This folder contains scripts submitted by users or CCDC scientists for anyone to
1923
2024- Create GAUSSIAN input file (` .gjf ` ) for a given CSD refcode or ` .mol2 ` file.
2125
26+ ## Filter poses
27+
28+ - A script to filter docking poses based on torsion statistics
29+
2230## Find Binding Conformation
2331
2432- Generates idealized conformers for ligands and evaluates their RMSD to the conformation in the PDB.
You can’t perform that action at this time.
0 commit comments