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molclaw-mol-hbond-metrics

Calculate hydrogen bond donor and acceptor counts for SMILES strings.

28|2|Updated Mar 31, 2026
Search Tags:#cheminformatics#drug-discovery#smiles#hbond#donors#acceptors
One-click install
npx skills add https://github.com/InternScience/MolClaw --skill molclaw-mol-hbond-metrics
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: molclaw-mol-hbond-metrics
Source: https://github.com/InternScience/MolClaw/tree/main/skills/L1_tools/molclaw-mol-hbond-metrics
Command: npx skills add https://github.com/InternScience/MolClaw --skill molclaw-mol-hbond-metrics

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Quickly determine hydrogen bonding capabilities for a list of molecules by counting hydrogen bond donors and acceptors from SMILES inputs, enabling rapid assessments in cheminformatics workflows.

Core Features & Use Cases

  • Per-molecule HBond donor and acceptor counts for a list of SMILES
  • Returns structured metrics including SMILES, num_h_donors, and num_h_acceptors
  • Use Case: screen a library of drug-like molecules to filter candidates with favorable H-bond profiles

Quick Start

Input a list of SMILES to obtain per-molecule hydrogen bond donor and acceptor counts.

Frequently Asked Questions about molclaw-mol-hbond-metrics

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I calculate hydrogen bond donors and acceptors from SMILES strings?▼

To calculate hydrogen bond donors and acceptors from SMILES strings, input a molecular list into a cheminformatics tool to return per-molecule num_h_donors and num_h_acceptors metrics for rapid assessment.

What is the best way to screen small-molecule libraries for favorable HBond profiles in drug discovery?▼

Screening small-molecule libraries for favorable HBond profiles involves computing per-molecule hydrogen bond donor and acceptor counts from SMILES inputs, enabling rapid filtering of drug-like molecular candidates in drug discovery workflows.

Can I get per-molecule hydrogen bonding metrics for multiple SMILES inputs at once?▼

Yes, you can process a list of SMILES strings to obtain per-molecule hydrogen bonding metrics. The tool returns structured data including the original SMILES, num_h_donors, and num_h_acceptors for each molecule.

Does this HBond calculator handle invalid SMILES strings during molecular screening?▼

The HBond calculator handles invalid SMILES strings by returning status and message fields for error handling alongside the metrics, ensuring cheminformatics workflows can identify and manage processing failures.

When do I need to compute hydrogen bond donors and acceptors for molecular screening tasks?▼

You need to compute hydrogen bond donors and acceptors during molecular screening to evaluate drug-likeness, filter small-molecule libraries by H-bond capacity, and assess candidate viability in drug discovery pipelines.

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