Introduction ChEMBL is a database beloved by chemistry professionals. (Because it’s free) However, if we want to collect information in bulk, searching individually through the web interface can be quite troublesome. So, is there a method to obtain molecular information in bulk and automatically? Actually, besides the well-known ChEMBL website, ChEMBL thoughtfully provides a ChEMBL web service client that can be used with Python. By simply entering the desired keywords in Python code, we can search in bulk for the content we need and save it as a CSV file for subsequent processing.

Advanced Molecular Modelling Applied to Drug Discovery(3FK181)，Uppsala University Exam Preparation Notes- 2023 Note This is an personal examination preparation note for the course Advanced Molecular Modelling Applied to Drug Discovery(3FK181)，Uppsala University.Converted atuomatically by Claude AI Click hereto download the original hand-written notebook. Chapter 1: Ligand-Protein Interaction Key Points: Describing the interaction of molecules Determining if a molecule is a good target or not Types of Interactions: Electrostatics: Follow Coulomb’s Law

InDraw for web is a powerful online chemical structure drawing tool. It can convert chemical figures (in articles, for example) to SMILES so that we can edit the structures ourselves. Currently, it only supports Chinese. Let’s see how it works. Step 1. Register Step 2. Convert Find a figure of chemical structure, paste it into the canvas。 Attention: ⚠️ Don’t forget to manually check it before using it! Make sure the backgroud of the figure is clean if possible.

Background It’s hard to remove the white background of molecular 2D figures created directly with RDKit. They don’t look good when placed in PowerPoint. This article provided a way to make TRANSPARENT ones. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 from rdkit import Chem from rdkit import rdBase from rdkit.Chem import Draw from rdkit.