Visualize the torsion drive with different approach #openff #torchani #chemoinformatics #quantum_chemistry

Yesterday, I posted about quantum chemistry based predictive model named ‘torch-ani’. It’s really interesting module which build from lots of QC data. To use torchani API, we can visualize torsion drive with the trained model. It sounds interesting however, I would like to compare the torsion drive results from different approaches. Fortunately, QCArchive provides veryContinue reading “Visualize the torsion drive with different approach #openff #torchani #chemoinformatics #quantum_chemistry”

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Quantum Chemistry data of drug bank #QCportal #Quantum_Chemistry

I’m still learning QCArchive. I posted qcportal with reaction dataset. And today I tried to retrieve of drug bank from qcportal. QCportal provides not only calculated numeric data but also 3D mol view by using py3Dmol. OK let’s go to code. get_molecule method provides many data from qcportal web server. What kinds of data inContinue reading “Quantum Chemistry data of drug bank #QCportal #Quantum_Chemistry”

Open data source of Quantum chemistry! #qcportal #rdkit #cheminformatics #quantum_chemisry

In RDKit UGM 2019, I had interest about QCArchive. QCArchive is MolSSI quantum chemistry archive. It provides useful data and python packages. By using one package named qcportal, we can access huge data source of quantum chemistry. It is very useful because QC calculation is useful but it requires computational cost. QC data is usefulContinue reading “Open data source of Quantum chemistry! #qcportal #rdkit #cheminformatics #quantum_chemisry”