Alternatives and similar repositories for pyosra

Users that are interested in pyosra are comparing it to the libraries listed below

• nadinulrich / log_P_prediction
  ☆13Updated 4 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• AstraZeneca / hsqc_structure_elucidation
  Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …
  ☆16Updated 2 years ago
• zoecournia / FEPrepare
  ☆10Updated 4 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago
• yifang000 / QADD
  De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment
  ☆14Updated 2 years ago
• slryou41 / reaction-gcnn
  Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions
  ☆10Updated 4 years ago
• wiederm / pkasolver-data
  Data repository for pkasolver
  ☆13Updated 3 years ago
• dkoes / conformer_analysis
  ☆18Updated 2 years ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆16Updated 11 months ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆24Updated 2 years ago
• MolecularAI / NonadditivityAnalysis
  Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
  ☆12Updated 2 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated last year
• Abdulk084 / CardioTox
  ☆22Updated 11 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 8 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 3 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆19Updated 2 months ago
• quantaosun / FEP-Minus
  Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…
  ☆23Updated last year
• iwatobipen / vs_vina
  ☆13Updated 4 years ago
• martin-sicho / genui-gui
  GenUI frontend application. It provides a GUI to the GenUI REST API web services.
  ☆22Updated 2 years ago
• TVect / mol_property
  Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on
  ☆24Updated last year
• dkoes / GNINA-1.0
  Paper for release
  ☆11Updated 4 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 3 years ago
• iwatobipen / rdk_confgen
  ☆20Updated 4 years ago
• sirimullalab / openDMPK
  Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…
  ☆26Updated 3 years ago
• zinph / ChemX
  Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…
  ☆13Updated last year