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presto
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Get started
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Installation
Quickstart
Basic Walk-Through (Command-Line Interface)
Basic Walk-Through (Python API)
How-to
How-to
Fit a single molecule
Fit a congeneric series
Use SDF inputs
Clean and rerun a fit
Choose an MLP
Use an ASE calculator
Inspect outputs and plots
Run from Python
Concepts
Concepts
Bespoke SMIRNOFF in 5 minutes
Method overview
Sampling protocols
Type generation and SMIRKS specificity
MLPs in presto
Output directory layout
Reference
Reference
Troubleshooting
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API
API
presto
presto
analyse
convert
create_types
find_torsions
hessian
load_molecules
loss
metadynamics
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models
msm
outputs
sample
settings
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utils
utils
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gpu
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Development
Development
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models
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Compiled models.
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