In the case that any of the open-source tools have been useful for your research, we will appreciate if you cite Pharmacelera in your published material:
J. Vázquez, A. Deplano, A. Herrero, E. Herrero, open source section of Pharmacelera (https://pharmacelera.com/open-source/)
Open-source python script that allows generating conformations with RDKit, one of the best free tools available for conformer generation, due to its accuracy reproducing experimentally determined structures, and its modest computing requirements.
Pharmacelera has developed a Jupyter Notebook to help with the analysis of the vHTS results. This Python 3.0 tool uses the RDKit chemical toolbox to calculate different molecular parameters.
Open-source python script that allows generating conformations with RDKit, one of the best free tools available for conformer generation, due to its accuracy reproducing experimentally determined structures, and its modest computing requirements.
Pharmacelera has developed a Jupyter Notebook to help with the analysis of the vHTS results. This Python 3.0 tool uses the RDKit chemical toolbox to calculate different molecular parameters.
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