The directory is protected by a password until the associated publication is accepted. The directory will be available as open access once the publication is accepted. # ScreeNR### version 2.0 march 2025### Authors = "Asma Sellami","Nathalie Lagarde"### Laboratoire GBCM, Conservatoire National des Arts et Métiers, Paris, FRANCE ############################################################################################################ README ######################################################################################################################## #REQUIREMENTS"""The ScreeNR.py script requires the prior installation of these 3 softwares- openbabel (http://openbabel.org/index.html)- LigandScout (https://docs.inteligand.com/ligandscout/)- smina (https://github.com/mwojcikowski/smina)""" ## python3 ScreeNR.py DATABASE NR# DATABASE: one 3D sdf file of the database to be screened# NR: list of NR to be tested (comma separated) (AR,ERA,ERB,GR,PPARG,TRA); using 6NRs as an argument will screened against the 6 NRs #example # I want to screen "AR_NR-DBIND.sdf" on AR and TRA# python3 ScreeNR.py AR_NR-DBIND.sdf AR,TRA