diff --git a/installation-linux/README.md b/installation-linux/README.md index 9b2aba4..1074c26 100644 --- a/installation-linux/README.md +++ b/installation-linux/README.md @@ -35,6 +35,7 @@ micromamba install python=3.11 -y micromamba install pymol-open-source -y micromamba install rdkit numpy scipy -y micromamba install chemicalite matplotlib=3.7 pandas -y +micromamba install gemmi -y ``` Several packages are being installed in a single line. @@ -53,14 +54,14 @@ Running the following commands will install meeko and ringtail in the currently active micromamba environment. ``` -pip install meeko==0.6.0a3 pip install ringtail +pip install meeko==0.6.0a3 ``` Running the following commands should display help messages: ``` mk_prepare_ligand.py -rt_process_vs.py +rt_process_vs -h ``` A new release of Meeko will be available soon. @@ -126,12 +127,12 @@ Copy the files in [toy-example-data](../toy-example-data) to the working dir and ``` scrub.py "Oc1ccccc1" -o phenol.sdf mk_prepare_ligand.py -i phenol.sdf -o phenol.pdbqt -mk_prepare_receptor.py --pdb pocket.pdb --ligand pocket.pdb --padding 5 -o receptor +mk_prepare_receptor.py --read_pdb pocket.pdb --box_enveloping ligand.pdb --padding 5 -o receptor -p -j -v mkdir results ./vina_1.2.5_linux_x86_64 --receptor receptor.pdbqt --config receptor.box.txt --ligand phenol.pdbqt --out results/phenol.pdbqt -rt_process_vs.py write -o results.db -fp results -m vina -ai -rf receptor.pdbqt +rt_process_vs write -o results.db -fp results -m vina -ai -rf receptor.pdbqt -sr mkdir passing_sdf -rt_process_vs.py read -i results.db -e -2 -sdf passing_sdf +rt_process_vs read -i results.db -e -2 -sdf passing_sdf ``` A file "phenol.sdf" should have been added to "passing\_sdf".