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README.md
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license: afl-3.0
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## 💡 Highlight
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* By capturing the intricate interplay between molecular structure and conformational space, our training strategy enhances the representational capacity of GeminiMol.
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license: afl-3.0
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Refer to [GitHub](https://github.com/Wang-Lin-boop/GeminiMol).
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This repository provides the official implementation of the GeminiMol model, training data, and utitiles.
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We also provide:
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1. scripts for data collection, partitioning and analysis.
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2. scripts for features analysis, visualisation and similarity calculation.
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3. scripts, datasets and results for benchmarking molecular fingerprints and GeminiMol models on virtual screening, target identification, and QSAR (drug-target binding affinity, cellar activity, ADME, and toxicity).
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Please also refer to our paper for a detailed description of GeminiMol.
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## 💡 Highlight
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* By capturing the intricate interplay between molecular structure and conformational space, our training strategy enhances the representational capacity of GeminiMol.
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