Skip to content

Commit a751692

Browse files
committed
NO_JIRA Updated ReadMe to include new scripts
1 parent 84ac1a7 commit a751692

File tree

1 file changed

+8
-0
lines changed

1 file changed

+8
-0
lines changed

scripts/ReadMe.md

Lines changed: 8 additions & 0 deletions
Original file line numberDiff line numberDiff 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.

0 commit comments

Comments
 (0)