GitHub - aspuru-guzik-group/ElAgenteEstructuralCaseStudies: This repo contains raw data result from Estructural agent geometry manipulations.

About

This repo contains raw data result from Estructural agent geometry manipulations.

Name		Name	Last commit message	Last commit date
Latest commit History 18 Commits
Case_stduy5C_ferrocene_project		Case_stduy5C_ferrocene_project
Case_stduy5C_ferrocene_scan_project		Case_stduy5C_ferrocene_scan_project
Case_study1A_spermidine_protection_project		Case_study1A_spermidine_protection_project
Case_study1B_porphyrin_phenyl_project		Case_study1B_porphyrin_phenyl_project
Case_study2_CoPc_ligand_binding_project		Case_study2_CoPc_ligand_binding_project
Case_study3A_isomers_project		Case_study3A_isomers_project
Case_study3B_zirconocene_project		Case_study3B_zirconocene_project
Case_study3C_sumanene_project		Case_study3C_sumanene_project
Case_study4A_MoCl3PNP_derivatives_project		Case_study4A_MoCl3PNP_derivatives_project
Case_study4B_ligand_exchange_project		Case_study4B_ligand_exchange_project
Case_study5A_isomers_and_enantiomers_project		Case_study5A_isomers_and_enantiomers_project
Case_study5B_fragment_identification_project		Case_study5B_fragment_identification_project
Case_study6_ethylene_insertion_project		Case_study6_ethylene_insertion_project
Case_study7_chem_reasoning_TS		Case_study7_chem_reasoning_TS
.gitignore		.gitignore