Auto3D/.gitignore,sha256=9WAkrAzNghK_0EAjYal0UsAVfmJayEZvwlhBzUchkqc,189
Auto3D/LICENSE,sha256=3i2iTQBpqcNwpvl7UBS70QlK3xfj4dNHF1Fs9bHBLrk,1066
Auto3D/README.md,sha256=0emQyEBQHrEsU13kF3qd4rH8W165rHtT0_NMXoPDpMI,5517
Auto3D/SPE.py,sha256=l25r3PVRht_zRoBtxcp33uUe6Vea5aXUwa_8XV-PQYw,5785
Auto3D/__init__.py,sha256=UXjFAUc0khGYXHKI4FYbEZCizEkvlv_rRjy2v2alpKg,656
Auto3D/auto3D.py,sha256=nqK8dBYnczLRL6sb76KKAAVOZF2wfZ4AIcYIUsnh_qg,12629
Auto3D/auto3D.yml,sha256=Bu2dd_drPpCqBFJgEtfkE6fV4sBnqGNe0AVIjhJyyuM,255
Auto3D/isomer_engine.py,sha256=jpfLZ-S1fndZxjBIQRKXZ4m-MetSARa7wxNG-7Cai5s,11943
Auto3D/ranking.py,sha256=Qey9Dp1DgtuE3wV6rp-zeIt8T4VGQJDKEY2DDENHHL8,6812
Auto3D/utils.py,sha256=gvttu4wbgIAfogs6qqf2i5NfzP8if4Bd1gT3fEY5ssw,21585
Auto3D/ASE/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
Auto3D/ASE/geometry.py,sha256=h8QDoiOJLE4inAQxFftnvaep6bsm1tdaJLNTME1UVm8,6210
Auto3D/ASE/thermo.py,sha256=fGlG83Z14kqRkiruBheFer_Hzc9M1kYbU_-h8N7KpVM,8441
Auto3D/batch_opt/ANI2xt.py,sha256=Hx4f5wCJOqJOwRkI1kR8LzROhWAI5FSDibYMqITqT0g,5009
Auto3D/batch_opt/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
Auto3D/batch_opt/batchopt.py,sha256=_9BMAKlCN7kR3MOXDQVqFcy3AkzrznoEpm-Z6xdmQBQ,14733
Auto3D/input/case1.smi,sha256=9oRIPMr4JpjIlFNXQB4tT7_w0su36MIg8ZOHhfDckzU,62
Auto3D/input/case1_2.smi,sha256=Q_61WoqKnu1RuRLAUmIpSYHvYwzX2mTvoId5YBrttj4,103
Auto3D/input/case1_3.smi,sha256=ynQ5uWCXaESGqQ5rlhLUUFgbT0x1jg_3poLUxhS0YvA,34
Auto3D/input/cyclo_stereo.smi,sha256=LWm5pNy30iG95lKY3mmES9NaKlvihfBbcHlgAjay3s4,89
Auto3D/input/examples.smi,sha256=TBxHUU4Pei5EWWHbPGBYtuO6LZUl46mPTsYQkLKkynE,332
Auto3D/input/r_s.smi,sha256=mxj4aDsPPrLjViW47kyo7tqr60EjWa67V5QhxqnBjuU,117
Auto3D/input/smi4.smi,sha256=CfHKoBZTl_l1KZb-jB4uid2jznAvxbG6hIe2Euk5Qus,55
Auto3D/input/smiles.smi,sha256=9TyPuQ7B0hlmu6rzIEs0OUkGMSCr3_INQ1mrb--rz-s,75
Auto3D/input/smiles2.smi,sha256=JtNNY5NIZF6AIcKY8agnOiYWqsEZ-Rme0XCuvweONns,60
Auto3D/input/smiles3.smi,sha256=1on8ffJ1w5MRMfmVn4PcIwC2ufcs8tvDnKqn011skmM,54
Auto3D/input/smiles4.smi,sha256=MCH5dCzvABhVnlxhnPBNuB-VPK6M_1zkEVpY76qqvAM,406
Auto3D/input/stereo.smi,sha256=H4g7fzPsodODW2lkQcw6XYwAlwhxjbghJ9udK_AF4EA,75
Auto3D/input/sugars.smi,sha256=fMIgOVBQyfLc4D1T_NCKUs0CH80r8nMcC1DZCJv2eKE,72
Auto3D/input/taut.smi,sha256=3BCl6opQ-TovbvBeh5TG7_uFP2KmxZsGfBWuCxl84Aw,47
Auto3D/input/test.smi,sha256=5ZkvKSSXI00afcRn-HKGDf0DrJW6uoVnJS8XxvT-YgI,170
Auto3D/models/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
Auto3D/models/aimnet2nqed_pc14iall_b97m.jpt,sha256=ETJHXHADeqExBFXw8eFXuLT0EviUdbIcNyH6xULGAdw,8662584
Auto3D/models/aimnet2nqed_pc14iall_b97m_sae.jpt,sha256=6MlJyq4CA1YpE7ipqZmT72m5bCHQ3fj7RdHvNv_mv1k,8664156
Auto3D/models/ani2xt_seed0.pt,sha256=dgfhAXDKzeF3FOIMEczt7KIwiKhNvK604dEOI67CWw8,6870333
Auto3D/models/ani2xt_seed22.pt,sha256=U7UpVSvN2J6QMzFG2b-BeUiiE3RN-aAQnP21i2N4fls,6870333
Auto3D/models/ani2xt_seed42.pt,sha256=cRWQflGGGTYCn2ONoWV8gaU9OzNahOGUksQJ2ANNrWs,6870333
Auto3D-0.1.7.dist-info/LICENSE,sha256=33Y_EoYaR6eUgYKCd5OLqz6AGXQnez41Q-pcvRb0G-A,1086
Auto3D-0.1.7.dist-info/METADATA,sha256=BB9EbdS5WobE3waxA0aKGR5aW8ydIg8Fb4xnk0camyA,7308
Auto3D-0.1.7.dist-info/WHEEL,sha256=G16H4A3IeoQmnOrYV4ueZGKSjhipXx8zc8nu9FGlvMA,92
Auto3D-0.1.7.dist-info/top_level.txt,sha256=AKsTsuplf1KzY9WZvdAv7qw-BOyi40n9s_gkDLpDWmk,7
Auto3D-0.1.7.dist-info/RECORD,,
