Development

List of main developers and contact emails:

  • Juan V. Alegre-Requena [ ORCID , Github , email ] main developer of the CSEARCH, QCORR, QPREP and QDESCP modules.

  • Shree Sowndarya S. V. [ ORCID , Github , email] main developer of the CSEARCH, CMIN, QDESCP and VISMOL modules.

  • Raúl Pérez-Soto [ ORCID , Github , email ] worked in refactoring the code and creating the documentation.

  • Turki Alturaifi [ webpage , Github , email] worked in benchmarking the parameters for RDKit-based conformer generation.

  • Robert S. Paton [ ORCID , Github , email] research group supervisor and code advisor.

For suggestions and improvements of the code (greatly appreciated!), please reach out through the issues and pull requests options of Github.

Here you will find ongoing and future features for AQME

Please contact Juan Alegre or Robert S. Paton for possible collaborations to improve AQME!