GB-GM

usage: python GB-GM-MCTS (relies on probabitlities and reaction SMARTS generated by analyze_ZINC.py and ZINC_first_1000.smi)

Name		Name	Last commit message	Last commit date
Latest commit History 9 Commits
.gitignore		.gitignore
GB-GM-MCTS.py		GB-GM-MCTS.py
GB-GM.py		GB-GM.py
LICENSE		LICENSE
MCTS_1000_noscale.out		MCTS_1000_noscale.out
MCTS_1000_scale80.out		MCTS_1000_scale80.out
MCTS_5000_scale80.out		MCTS_5000_scale80.out
README.md		README.md
SA_scores.txt		SA_scores.txt
ZINC_first_1000.smi		ZINC_first_1000.smi
analyze_ZINC.py		analyze_ZINC.py
analyze_grow1000.py		analyze_grow1000.py
cycle_scores.txt		cycle_scores.txt
fpscores.pkl.gz		fpscores.pkl.gz
grow1000.smi		grow1000.smi
grow1000_noscale.out		grow1000_noscale.out
grow1000_scale80.out		grow1000_scale80.out
logP_values.txt		logP_values.txt
p1.p		p1.p
p_ring.p		p_ring.p
r_s1.p		r_s1.p
rs_make_ring.p		rs_make_ring.p
rs_ring.p		rs_ring.p
sascorer.py		sascorer.py

jensengroup/GB-GM