From 9fc5995df2d3a8fd03be1c1ca204acaef498aaaa Mon Sep 17 00:00:00 2001 From: Tingzheng Hou <25351437+htz1992213@users.noreply.github.com> Date: Tue, 19 Dec 2023 17:16:52 +0800 Subject: [PATCH] fix ligpargen url --- mdgo/forcefield/crawler.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/mdgo/forcefield/crawler.py b/mdgo/forcefield/crawler.py index 7b2fc5ac..38e0485e 100644 --- a/mdgo/forcefield/crawler.py +++ b/mdgo/forcefield/crawler.py @@ -90,7 +90,7 @@ def __init__( else: self.web = webdriver.Chrome(service=self.server, options=self.options) self.wait = WebDriverWait(self.web, 10) - self.web.get("http://zarbi.chem.yale.edu/ligpargen/") + self.web.get("http://traken.chem.yale.edu/ligpargen/") time.sleep(1) print("LigParGen server connected.") @@ -109,7 +109,7 @@ def data_from_pdb(self, pdb_dir: str): Args: pdb_dir: The path to the input pdb structure file. """ - self.web.get("http://zarbi.chem.yale.edu/ligpargen/") + self.web.get("http://traken.chem.yale.edu/ligpargen/") time.sleep(1) upload = self.web.find_element(By.XPATH, '//*[@id="exampleMOLFile"]') try: @@ -133,7 +133,7 @@ def data_from_smiles(self, smiles_code): Args: smiles_code: The SMILES code for the LigParGen input. """ - self.web.get("http://zarbi.chem.yale.edu/ligpargen/") + self.web.get("http://traken.chem.yale.edu/ligpargen/") time.sleep(1) smile = self.web.find_element(By.XPATH, '//*[@id="smiles"]') smile.send_keys(smiles_code)