prepare_batch_csv

This script helps prepare and validate CSV files for DiffDock batch processing. It checks for required columns, validates file paths, and ensures SMILES strings are properly formatted.

Skills
Scientific
0

What it does and how to use it

A skill that teaches Claude Code to do scientific tasks well. It is packaged knowledge the model uses whenever it is relevant.

Install the skill (command above).
In Claude Code, describe what you need - the skill turns on by itself when the context fits.
No commands to memorize: you talk in plain language and the skill does the rest.

Install (Claude Code)

mkdir -p .claude/skills/prepare-batch-csv && curl -fsSL https://doutorai.pt/data/lib/skills__prepare-batch-csv.md -o .claude/skills/prepare-batch-csv/SKILL.md

Paste this command into the terminal, in your project folder, and the component installs automatically.

Content

#!/usr/bin/env python3
"""
DiffDock Batch CSV Preparation and Validation Script

This script helps prepare and validate CSV files for DiffDock batch processing.
It checks for required columns, validates file paths, and ensures SMILES strings
are properly formatted.

Usage:
    python prepare_batch_csv.py input.csv --validate
    python prepare_batch_csv.py --create --output batch_input.csv
"""

import argparse
import os
import sys
import pandas as pd
from pathlib import Path

try:
    from rdkit import Chem
    from rdkit import RDLogger
    RDLogger.DisableLog('rdApp.*')
    RDKIT_AVAILABLE =

- 🔒 Full content on the Pro plan (€7.99/month) -

Need help with Claude Code?

Ask Dr AI - it explains things simply.

Need a tailor-made solution?

Not sure where to start with AI in your business? Get a free assessment and a tailored plan - no commitment.

Save hours every week with AI, no hassle

Doutor AI gives you 1,859 ready-to-copy AI prompts, by industry and in plain English - plus a complete technical library for those who want to go further.

See plans