EE

EE

Statistics

Dataset	Num. Reactions	Num. Conformers	Num. Heavy Atoms	Num. Rotatable Bonds	Num. Targets	Atomic Species
EE	872	Pro-R: 14,807, Pro-S: 13,999	59.32	18.57	1	H, C, N, O, F, P, Cl, Br, Rh

Download

Dataset access not publicly available

Format

There are two files inside EE.zip:

• EE.sdf: The geometry of each catalyst-substrate transition state can be accessed there. Each transition state is indexed by substrate_id and ligand_id and labeled by a binary value config_id, where 0 denotes pro-R and 1 denotes pro-S configurations respectively.
• EE.csv: The enantiomeric excess values of each reaction are in the de column, indexed by MergeID.

License

As of now, the EE dataset is proprietary, given that the publication addressing the conformer ensembles is still under preparation. Therefore, access to the EE dataset is restricted to review purposes only. We anticipate making the EE dataset publicly accessible following the acceptance of the corresponding paper.