Irem Nur Zengin·4h agoRDKit ile İlk Molekül: Beş Satırda Mol Kütlesi ve ÇizimKimya ve biyoloji geçmişinden gelip kod yazmayı öğrenmek isteyenler için en doğru ilk adımlardan biri, bir molekülü bilgisayara…
De Novo Chem·Aug 9Drawing Reactions: Taming Catalysts, Reagents, and Crowded Rows with RDKitIn the first post in this series, we built a small toolkit for drawing a single, publication-ready molecule from a SMILES string. This…
De Novo Chem·Jul 31Drawing a Single Molecule: From RDKit Default to Publication-ReadyIf you’re like us, you are very particular about your molecule and reaction images. For publication-quality figures, many chemists reach…
Wasiu Adebayo Hammed, PhD·Jul 23Finding Chemical Data: PubChem, ChEMBL, and Open DatabasesA Chemist’s Guide to Cheminformatics • Article 4 of 11
Wasiu Adebayo Hammed, PhD·Jul 3Your First Dry Lab Setup: Python, RDKit, and Google ColabA Chemist’s Guide to Cheminformatics • Article 3 of 11A response icon3A response icon3
Chemistry with data magic·May 14化學資訊學入門與實作：用 UMAP 探索化學空間的分佈在「化學資訊學入門與實作：PCA 與 PLS 在分子資料集的降維應用」中，我們介紹過如何用線性方法壓縮高維度的分子描述符，並找到對目標性質解釋力最強的潛在成分。PCA 讓我們能夠用幾個主成分快速掌握資料集的整體變異方向，是許多 QSAR 分析的第一步。
ABU SAMEER·Mar 11Teaching a 7B LLM to Speak Chemistry: How I Built an RDKit-Guided Topological State Machine for…Why every language model fails at molecules — and how constrained decoding + RDKit-in-the-loop fixes it completely.
Parameswaran Kandasamy·Feb 1From Bench to Bytes: A Chemist’s Guide to RDKit & PythonBridging the gap between the laboratory bench and computational data science using RDKit, Python, and Google Colab.A response icon2A response icon2
Vinit Pratap·Jan 28PostgreSQL + RDKit Setup & Similarity Search (Docker + Python)This blog walks through setting up PostgreSQL with RDKit, loading chemical data, and performing similarity search using fingerprints. We’ll…
Luc Miaz·Jan 12Installing RDKit from Source on Linux with PostgreSQL Cartridge EnabledFirst steps and automated bash file
