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I will perform cheminformatics analysis and molecular data processing
Chemoinformatics and RDKit Expert
Chemoinformatics and medicinal chemistry specialist with 7+ years of experience in pharmaceutical intermediates, molecular data processing, and scientific research. Skilled in RDKit, SMARTS, Pandas, P...
Über diesen Service
I will process and visualize your chemical data using Python & RDKit fast, accurate, for drug discovery or research.
What I can do:
- Convert SMILES/SDF/CSV to Excel reports
- Calculate key descriptors (MW, LogP, TPSA, HBA, HBD)
- Apply Lipinski's Rule of Five filters
- Generate fingerprints & similarity search
- Create similarity heatmaps and chemical diversity plots
- Build reusable Jupyter notebooks with full code
Why me?
- Master's in Organic Chemistry (Shanghai University + SIOC, CAS)
- 2 SCI papers on asymmetric Heck reaction
- 4+ years in drug-like building block selection
- Python (RDKit, pandas, scikit-learn)
Packages for different molecule volumes. Message me for custom needs.
What I need from you:
- Molecular file (SMILES, CSV, or SDF)
- Brief goal description
Order now or contact me!
Domäne:
Maschinelles Lernen
•
Andere
Expertise:
Klassifizierung
•
Prädiktive Analyse
Programmiersprache:
Python
Tools:
Jupyter-Notizbuch
•
Excel
•
Andere
Technologie:
Python
•
scikit-learn
•
Jupyter-Notizbuch
•
Pandas
•
Excel
Mein Portfolio
FAQ
What file formats can you accept?
I can accept SMILES list (CSV/Excel/TXT), SDF files, or any text file with a SMILES column. Just let me know the column name if not standard.
Can you handle a large number of molecules?
Yes, my pipeline is optimized for up to 5,000 molecules in the Premium package. For larger libraries, please contact me first for a custom quote.
Do I need to know Python or RDKit to use your service?
Not at all. You just provide your molecular file and tell me what analysis you need. I will deliver the results in Excel or as a ready-to-use Jupyter notebook – no coding required on your end.
Can you customize the analysis for my specific project needs, even beyond standard cheminformatics?
Absolutely. If you have a unique dataset (e.g., reaction data, spectroscopic data, or other chemical/biological tables) or need a specific visualization or custom Python script, just message me with details. I'm happy to provide a tailored solution – not limited to standard molecular descriptors.
Do you offer ongoing support or modifications after delivery?
Yes, I provide reasonable revisions within the scope of the original order. If you need additional changes, extended support, or help adapting the code for a different dataset, we can discuss a small extra fee. My goal is to ensure you're fully satisfied with the final output.
