#rdkit

BIO SCI

WA Wasiu Adebayo Hammed, PhD

Your First Dry Lab Setup: Python, RDKit, and Google Colab

A Chemist’s Guide to Cheminformatics • Article 3 of 11

Jul 03, 2026 · 5 min read · 1 claps #cheminformatics #chemistry #bioinformatics

SCI

CH Chemistry with data magic

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。

May 14, 2026 · 11 min read · 0 claps #cheminformatics #umap #chemical-space

SCI HUM AI TCH

AB ABU SAMEER

Teaching 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.

Mar 11, 2026 · 3 min read · 0 claps #open-source #code-contribution #deepchem

SOC AI MED SCI

PA Parameswaran Kandasamy

From Bench to Bytes: A Chemist’s Guide to RDKit & Python

Bridging the gap between the laboratory bench and computational data science using RDKit, Python, and Google Colab.

Feb 01, 2026 · 7 min read · 4 claps #cheminformatics #data-science #python

SCI TCH

VI Vinit Pratap

PostgreSQL + 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…

Jan 28, 2026 · 3 min read · 2 claps #postgres #rdkit #chemistry

TCH

LU Luc Miaz

Installing RDKit from Source on Linux with PostgreSQL Cartridge Enabled

First steps and automated bash file

Jan 12, 2026 · 6 min read · 0 claps #cheminformatics #rdkit #linux

AI MED SCI

NA Nazish Javeed

🧬 Visualize Molecular Structures from SMILES in Python | RDKit

In cheminformatics and drug discovery, SMILES (Simplified Molecular Input Line Entry System) is a compact way to represent molecular…

Jan 11, 2026 · 2 min read · 3 claps #python #data-science #molecular-structure

SCI

OJ Ojochogwu Dickson

How to Configure RDKit in Your Nuxt Project

RDKit is a cheminformatics toolkit that enables virtual simulation and analysis of chemical structures using SMILES notation. As…

Jul 04, 2025 · 4 min read · 0 claps #cheminformatics #rdkit #webassembly

AI SCI

AA Aakash Ezhilan

AI in Chemistry — Identifying Structural Similarities through SMILE Notation

In the ever-evolving field of cheminformatics, the ability to analyze and compare molecular structures efficiently is a cornerstone of…

Mar 05, 2025 · 5 min read · 0 claps #rdkit #ai #chemistry

BIO HUM AI

BE Bernardo Zoehler

Understanding Biological Variability and Its Impact on Predictive Models

In the last post, we developed a neural network model for predicting the Median Lethal Dose (LD50) based on the molecular structure of…

Dec 12, 2024 · 5 min read · 9 claps #python #rdkit #computational-biology

AI SCI HUM

BE Bernardo Zoehler

Manipulation of molecules with RDKit in Python for AI models

In the era of artificial intelligence (AI) applied to chemistry, one of the main challenges lies in the manipulation and standardization of…

Dec 12, 2024 · 3 min read · 11 claps #python #rdkit #chemoinformatics

CH Chemistry with data magic

化學資訊學小技巧：RDKit和Psi4的原子電荷計算

原子電荷對於了解原子在化學環境中的帶電狀態具有關鍵意義，這裡介紹幾種Python與Psi4上計算與可視化方法。

Oct 18, 2024 · 10 min read · 0 claps #cheminformatics #rdkit #psi4

SCI

LU Luc Miaz

Installing RdKit Postgresql Cartridge on Windows

The RdKit Postgresql cartridge offers the possibility to run substructure match (and other molecular computation) directly in the…

Aug 21, 2024 · 13 min read · 2 claps #cheminformatics #rdkit #postgresql

SCI

CH Chemistry with data magic

化學資訊學：Psi4 — Python上的量子化學計算

量子化學計算在化學資訊學與計算化學上是一個非常重要的工具。我們會簡單介紹Psi4的使用方法。

Aug 08, 2024 · 8 min read · 1 claps #cheminformatics #psi4 #quantum-chemistry

CH Chiwon Son · Standigm

RDKit을 활용한 ChEMBL 분자들 사이의 유사도 검색

분자 유사도(molecular similarity)는 화학정보학(cheminformatics) 분야에서 관심있는 연구 주제 중 하나입니다. 이 문서에서는 ChEMBL 데이터베이스에서 분자 데이터를 가져와 RDKit을 활용하여 한 쌍의 분자에 대한…

Jul 13, 2022 · 26 min read · 2 claps #chembl #rdkit #molecular-similarity