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.
At Pharmacelera we have written a python script to generate conformations with RDKit,
one of the best freely available tools for conformer generation due to
its accuracy reproducing experimentally determined structures and its
reasonable computing requirements. You can learn more about this script here.
New features from the previous version are:
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. The information generated is represented in the form of interactive graphs that the user can explore to make better decisions in choosing molecules with better properties.
Read more about Notebook.
