ManzoorElahi / organic-chemistry-reaction-prediction-using-NMT
organic chemistry reaction prediction using NMT with Attention
☆45Updated 6 years ago
Alternatives and similar repositories for organic-chemistry-reaction-prediction-using-NMT:
Users that are interested in organic-chemistry-reaction-prediction-using-NMT are comparing it to the libraries listed below
- ☆48Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated last month
- Molecular machine learning toolkit☆25Updated 3 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆57Updated 11 months ago
- ☆28Updated 5 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Predicting reaction performance using machine learning☆56Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- Example scripts using the CSD Python API☆63Updated 3 weeks ago
- mordred web interface☆13Updated 2 years ago
- 2D/3D generation for small compounds☆32Updated 4 years ago
- CGRs, molecules and reactions manipulation☆44Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆74Updated 7 months ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Automatic MARTINI parametrization of small organic molecules☆63Updated 2 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆58Updated last week
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- GridMAT-MD membrane analysis program☆24Updated 6 years ago
- Machine learning predictions of bond dissociation energy☆57Updated 4 months ago
- Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.☆16Updated 7 months ago
- OpenMM plugin to interface with PLUMED☆60Updated 2 months ago
- Schema for the Open Reaction Database☆96Updated last week
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 months ago
- ☆26Updated 7 months ago