simonmb / fragmentation_algorithmLinks
Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
☆26Updated 4 months ago
Alternatives and similar repositories for fragmentation_algorithm
Users that are interested in fragmentation_algorithm are comparing it to the libraries listed below
Sorting:
- ☆35Updated 6 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆56Updated last year
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆82Updated 2 months ago
- rule-based virtual polymer library generator☆48Updated last month
- Python program for modelling and simulating polymers.☆39Updated last month
- ☆21Updated 11 months ago
- ☆93Updated 3 months ago
- A package for all physics based/related models☆54Updated last year
- Machine learning predictions of bond dissociation energy☆67Updated last year
- Automagically resolve the best structure for molecules across several databases from identifiers☆40Updated 2 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- ☆27Updated 7 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆64Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 8 months ago
- Machine Learning model for molecular micro-pKa prediction☆50Updated last year
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆46Updated last year
- ☆30Updated 2 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆90Updated 4 months ago
- The pDynamo molecular modeling and simulation program☆44Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago