supersciencegrl / codingForChemistsLinks
Resources for and by the #codingForChemists Discord community!
☆10Updated 2 years ago
Alternatives and similar repositories for codingForChemists
Users that are interested in codingForChemists are comparing it to the libraries listed below
Sorting:
- Draw molecules with plotly!☆49Updated 5 months ago
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Updated last year
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆23Updated 4 months ago
- A Python package for calculating molecular features☆179Updated last week
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- MDANCE is a flexible n-ary clustering package for all applications.☆70Updated last month
- mordred web interface☆16Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 2 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated last month
- Implementations of different GNNs from scratch for chemists☆145Updated last week
- Converts clipboard content to smiles and much more☆62Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆62Updated 8 months ago
- The MDAnalysis Toolkits Registry☆18Updated last week
- 📐 Symmetry-corrected RMSD in Python☆101Updated 3 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 10 months ago
- ☆65Updated last month
- A python package for chemical space visualization.☆149Updated 8 months ago
- Tool for generating MARTINI Polymer itps and structures☆16Updated 5 years ago
- Mordred port in cpp☆50Updated 6 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 6 months ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆76Updated 2 months ago
- BitBIRCH clustering algorithm☆91Updated last month
- Martini 3 small molecule database☆64Updated last month
- A foundational package for molecular predictive modelling☆95Updated 10 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated this week
- ☆148Updated 11 months ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Updated 3 years ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated last month
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago