Refactor generate_report to focus on compounds rather than transformations

choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home

MIT License

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Refactor generate_report to focus on compounds rather than transformations #104

Open jchodera opened 3 years ago

jchodera commented 3 years ago

Currently, generate_report generates a report based on SDF files created from transformations. We should shift this to process compounds, microstates, and transformations separately.