Examples¶
Example files are provided on Github.
Remember to activate your conda environment containing quanformer:
conda activate quanformer
Basic usage¶
Set up structures and prepare calculations:
import quanformer.pipeline as qp
qp.setup_conformers('two_alkanes.smi')
qp.setup_calculations('two_alkanes-200.sdf','mp2','def2-sv(p)')
Your directory structure should look something like this:
.
├── AlkEthOH_c1008
│ ├── 1
│ │ └── input.dat
│ ├── 2
│ │ └── input.dat
│ └── 3
│ └── input.dat
├── AlkEthOH_c312
│ ├── 1
│ │ └── input.dat
│ ├── 2
│ │ └── input.dat
│ └── 3
│ └── input.dat
├── numConfs.txt
├── two_alkanes-200.sdf
└── two_alkanes.sdf
After running calculations from provided input files, collect results:
qp.process_results('two_alkanes-200.sdf')
Utilities¶
quanformer comes with a number of utility functions. These can be used as shown here:
import quanformer.utils as qu
qu.convert_extension('two_alkanes-200.sdf','two_alkanes-200.mol2')