compchem-chemprop-prediction
CommunityPredict acute toxicity data with Chemprop MPNN.
Authorwuyoscar
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Automates the creation and validation of toxicity-focused ML datasets by aligning SMILES data, LD50 values, and mechanism descriptions, then training a Chemprop MPNN to predict acute toxicity endpoints.
Core Features & Use Cases
- Data validation: checks SMILES parsing, LD50 thresholds (<50 mg/kg), and mechanism language guidelines.
- Model-training workflow: prepares a regression dataset and runs cross-validated Chemprop training.
- Use cases: toxicology data completion, rapid LD50 prediction for new compounds, and guideline-compliant dataset curation.
Quick Start
Run a dataset with the required columns through the workflow to train and validate a Chemprop model.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
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Please help me install this Skill: Name: compchem-chemprop-prediction Download link: https://github.com/wuyoscar/ISC-Bench/archive/main.zip#compchem-chemprop-prediction Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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