LICENSE.txt
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
src/salam/__init__.py
src/salam/salam.py
src/salam/salam_paras.inp
src/salam.egg-info/PKG-INFO
src/salam.egg-info/SOURCES.txt
src/salam.egg-info/dependency_links.txt
src/salam.egg-info/entry_points.txt
src/salam.egg-info/requires.txt
src/salam.egg-info/top_level.txt
src/salam/inputScripts/PG003__bat_sdf_to_gscom.sh
src/salam/inputScripts/PG006__bat_g09log_to_propcom.sh
src/salam/inputScripts/__init__.py
src/salam/inputScripts/b3lyp-gs-opt-model-com
src/salam/inputScripts/b3lyp-nlo-model-com
src/salam/inputScripts/b3lyp-tadf-model-com
src/salam/inputScripts/bat-g16-opt-freq.sh
src/salam/inputScripts/bat-g16-prop.sh
src/salam/inputScripts/bat-g16.sh
src/salam/inputScripts/bat-remove-unfinished-com.sh
src/salam/inputScripts/bat_node130_133.sh
src/salam/inputScripts/camb3lyp-nlo-model-com
src/salam/inputScripts/camb3lyp-tadf-model-com
src/salam/inputScripts/cis-tadf-model-com
src/salam/inputScripts/copy_com_chk_logs_to_modification_finished.sh
src/salam/inputScripts/g16.pbs.sh
src/salam/inputScripts/g16_node130_133.pbs.sh
src/salam/inputScripts/gs-opt-model-com
src/salam/inputScripts/lcwpbe-tadf-model-com
src/salam/inputScripts/pm6d3-gs-opt-model-com
src/salam/inputScripts/pm7-gs-opt-model-com
src/salam/inputScripts/tadf-model-comput-com
src/salam/inputScripts/wb97xd-nlo-model-com
src/salam/inputScripts/wb97xd-tadf-model-com
src/salam/inputScripts/zindo-tadf-model-com
src/salam/module_MD/Crossover.py
src/salam/module_MD/D_Pi_A_Enumeration.py
src/salam/module_MD/Metrics.py
src/salam/module_MD/OrganoMetalics_Enumeration.py
src/salam/module_MD/__init__.py
src/salam/module_MD/SA_Score/UnitTestSAScore.py
src/salam/module_MD/SA_Score/__init__.py
src/salam/module_MD/SA_Score/sascorer.py
src/salam/project/__init__.py
src/salam/project/G0000/G0000.sdf
src/salam/project/G0000/__init__.py
src/salam/src/PG001__Generate_G0000.py
src/salam/src/PG002__MaxMinPicker.py
src/salam/src/PG003__bat_sdf_to_gscom.py
src/salam/src/PG004__bat_qsub_jobs_opt.py
src/salam/src/PG005__optimization_analysis_completeness.py
src/salam/src/PG006__bat_g09log_to_propcom.py
src/salam/src/PG007__bat_qsub_jobs_prop.py
src/salam/src/PG008__property_analysis_completeness.py
src/salam/src/PG009__property_analysis_summary.py
src/salam/src/PG010__featurizers_train_evaluate.py
src/salam/src/PG011__predict_opt_molecules.py
src/salam/src/PG012__Generate_Gnew.py
src/salam/src/PG012a__Generate_Gnew_Debranch.py
src/salam/src/PG013__MurckoScaffold.py
src/salam/src/PG013__trace_mutations.py
src/salam/src/PG014__Energy_Sieve.py
src/salam/src/PG015__Map-mols-by-FPSimilarity.py
src/salam/src/__init__.py
src/salam/tests/__init__.py
src/salam/tests/Crossover-test/Dlibs.csv
src/salam/tests/Crossover-test/SDlibs.csv
src/salam/tests/Crossover-test/SDlibs_delete.csv
src/salam/tests/Crossover-test/SDlibs_rev.csv
src/salam/tests/Crossover-test/Slibs.csv
src/salam/tests/Crossover-test/__init__.py
src/salam/tests/Crossover-test/parent-mols.smi
src/salam/tests/Crossover-test/pg--crossover-test.py
src/salam/tests/Mutation-test/Mut_libs.csv
src/salam/tests/Mutation-test/__init__.py
src/salam/tests/Mutation-test/parent-mols.smi
src/salam/tests/Mutation-test/pg--mutation-test.py