From 83f731a0caa4e01cf2058db6993ae280018668f6 Mon Sep 17 00:00:00 2001 From: Atz Date: Fri, 16 Feb 2024 12:30:39 +0100 Subject: [PATCH] updated readme --- README.md | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/README.md b/README.md index d982442..19573cb 100644 --- a/README.md +++ b/README.md @@ -89,12 +89,7 @@ ls output/ ## 3. Sampling from a template ligand -In the `genfromligand/` directory, Dragonfly can be applied to generate molecules based on a template SMILES string. -If you run the program for the first time, create directory 'output' first: -``` -mkdir output -``` -Use the following command: +In the `genfromligand/` directory, Dragonfly can be applied to generate molecules based on a template SMILES string, using the following command: ``` cd genfromligand/ python sampling.py -config 603 -epoch 305 -T 0.5 -smi_id rosiglitazone -smi "CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3" -num_mols 100