cheminfo / sdf-parser
Parse a SDF file and convert it to an array of objects
☆11Updated 3 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for sdf-parser
- ☆13Updated 11 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- Create molecular hashes☆27Updated 5 years ago
- Software for automated processing of alchemical free energy calculations☆10Updated 2 years ago
- 2D/3D generation for small compounds☆30Updated 4 years ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆27Updated 8 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32Updated 6 months ago
- ☆27Updated 3 years ago
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- Materials from the 2023 RDKit UGM☆34Updated 10 months ago
- tools for building qsar models☆15Updated 5 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆65Updated last month
- ☆9Updated 3 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆24Updated last year
- JSME Molecule Editor ipywidget for jupyter notebook☆12Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Compare molecular structures after energy minimization in various force fields.☆9Updated 4 years ago
- ☆37Updated 3 months ago
- ☆21Updated 5 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 10 months ago
- K-means clustering☆21Updated 3 years ago
- cime public repository☆33Updated last year
- ☆17Updated 9 months ago
- ☆19Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆19Updated 2 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆16Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year