molclaw-mol-charge-metrics
OfficialCompute Gasteiger charges for SMILES.
Data & Analytics#smiles#charges#chemoinformatics#molecular-properties#gasteiger#formal-charge#charge-calculation
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Compute Gasteiger partial charges and formal charges for a list of SMILES strings, returning the minimum, maximum, average, and range of the Gasteiger charges alongside the formal charge for each molecule.
Core Features & Use Cases
- Charge calculation: compute Gasteiger charges and formal charges for each SMILES string.
- Statistics: provide min, max, average, and range of the Gasteiger charges across the input set.
- Use Case: quickly estimate charges for a library of small molecules to guide screening and docking decisions.
Quick Start
Compute Gasteiger partial charges and formal charges for a list of SMILES strings.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
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Please help me install this Skill: Name: molclaw-mol-charge-metrics Download link: https://github.com/InternScience/MolClaw/archive/main.zip#molclaw-mol-charge-metrics Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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