added another action to test

1 files changed, 35 insertions, 0 deletions

diff --git a/tests/test-oddt-plip.py b/tests/test-oddt-plip.py
new file mode 100644
index 0000000..b993516
--- /dev/null
+++ b/tests/test-oddt-plip.py
@@ -0,0 +1,35 @@
+from plip.basic import config
+from plip.exchange.webservices import fetch_pdb
+from plip.structure.preparation import create_folder_if_not_exists, extract_pdbid
+from plip.structure.preparation import tilde_expansion, PDBComplex
+
+pdbId = "6LU7"
+print("Downloading PDB:",pdbId)
+
+pdbfile, pdbid = fetch_pdb(pdbId.lower())
+
+pdbpath = tilde_expansion('%s/%s.pdb' % (config.BASEPATH.rstrip('/'), pdbid))
+create_folder_if_not_exists(config.BASEPATH)
+with open(pdbpath, 'w') as g:
+    g.write(pdbfile)
+
+print("Adding Charges")
+import oddt
+from oddt.docking.AutodockVina import write_vina_pdbqt
+receptor = next(oddt.toolkit.readfile("pdb",pdbpath.split("./")[1]))
+receptor.calccharges()
+#receptor = next(oddt.toolkits.rdk.readfile("pdb",pdbpath.split("./")[1]))
+#receptor.calccharges()
+
+print("Writing PDBQT")
+path = write_vina_pdbqt(receptor,'.',flexible=False)
+
+smiles = 'CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4'
+
+print("Generating Strucutre")
+mol = oddt.toolkit.readstring('smi', smiles)
+mol.make3D()
+print("Adding Charges")
+mol.calccharges()
+
+path2 = write_vina_pdbqt(mol,'.',flexible=False)
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