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molclaw-mol-hbond-metrics

Official

Compute hydrogen bond donors/acceptors for SMILES

Data & Analytics#cheminformatics#drug-discovery#smiles#hbond#donors#acceptors
AuthorInternScience
Version1.0.0
Installs0

System Documentation

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.

Dependency Matrix

Required Modules

None required

Components

Standard package

💻 Claude Code Installation

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Please help me install this Skill:
Name: molclaw-mol-hbond-metrics
Download link: https://github.com/InternScience/MolClaw/archive/main.zip#molclaw-mol-hbond-metrics

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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